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  • 1985-1989
  • 1980-1984  (874)
  • 1965-1969  (658)
  • 1955-1959
  • 1981  (874)
  • 1969  (658)
  • Physics  (1.016)
  • Computational Chemistry and Molecular Modeling  (458)
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  • 1985-1989
  • 1980-1984  (874)
  • 1965-1969  (658)
  • 1955-1959
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  • 1
    Digitale Medien
    Digitale Medien
    Effects of early monocular deprivation on development of cortico-geniculate projections in the cat (1981)
    Springer
    Experimental brain research 43 (1981), S. 451-454 
    Details
    ISSN: 1432-1106
    Schlagwort(e): Monocular deprivation ; Cortico-geniculate projections ; Visual cortex ; Cat
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Medizin
    Notizen: Summary In 16 cats monocularly deprived from 2 to 3 weeks of age, we studied 53 striate cortical cells which were identified as projecting to the dorsal lateral geniculate nucleus (LGN) on the basis of antidromic activation from LGN and of histological localization within cortical layer VI. As in the normal cat, these cortico-geniculate cells could be classified as slow, intermediate or fast, according to their axonal conduction velocities. The sampling ratio of the slow cells (mostly unresponsive to visual stimuli) was much higher than normal. On the other hand, the ratio of the intermediate (one half were simple cells) and fast cells (all except one were complex cells) was significantly lower than the norm. Also, the average axonal conduction velocities of the complex and simple cells were significantly slower than normal. These results suggest that normal maturation of cortico-geniculate cells, particularly fast and intermediate ones, is retarded or arrested by monocular visual deprivation.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1007/BF00238390
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  • 2
    Digitale Medien
    Digitale Medien
    The eye movements of the dark-reared cat (1981)
    Springer
    Experimental brain research 44 (1981), S. 41-56 
    Details
    ISSN: 1432-1106
    Schlagwort(e): Eye movements ; Dark-rearing ; Cat ; Vestibulo-ocular reflex ; Optokinetic nystagmus
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Medizin
    Notizen: Summary Cats reared in total darkness to adulthood have abnormal eye movements. A spontaneous nystagmus is found in the dark before any visual experience. The eye movements evoked by vestibular or optokinetic stimulation are less effective at compensation than for a normal cat. The vestibuloocular reflex (VOR) has a low gain (around 0.3) and a frequency dependent phase relation. The efficiency of optokinetic nystagmus (OKN) is poorer than for a normal cat, except for downwards stimulus movement which is followed better than normal. OKN is poorest in response to a stimulus viewed monocularly moving in the nasal to temporal direction. Neither VOR nor OKN of a dark-reared cat recover in efficiency within 5 months of the animal being brought into the light. A normal cat put into the dark for 135 days shows none of these abnormalities except an occasional spontaneous nystagmus.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1007/BF00238748
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  • 3
    Digitale Medien
    Digitale Medien
    Effects of unilateral superior colliculus ablation on oculomotor and vestibulo-ocular responses in the cat (1981)
    Springer
    Experimental brain research 42 (1981), S. 73-80 
    Details
    ISSN: 1432-1106
    Schlagwort(e): Superior colliculus ; Vestibulo-ocular responses ; Cat
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Medizin
    Notizen: Summary 1. Unilateral lesions of the superior colliculus were made in normal cats. Following the operation, animals exhibited a typical neglect for contralateral visual space and forced circling toward the ipsilateral side. Optokinetic nystagmus was decreased for a stimulus moving toward the ipsilateral side, particularly in the temporal-to-nasal direction when the eye contralateral to the lesion was stimulated alone. — 2. When tested in the dark, animals exhibited a strong imbalance of their vestibulo-ocular responses (VOR) to velocity steps or to sinusoidal oscillations. Rotation of the animal toward the ipsilateral side produced a VOR with a higher gain, and a shorter phase-lead than in pre-operative controls. VOR was decreased in the opposite direction to a smaller extent, however. The overall asymmetry between the two sides at the post-operative stage was about 40%. — 3. In two animals, spontaneous nystagmus was present in the dark with the fast phase toward the ipsilateral side. — 4. Visual suppression of VOR was abolished during ipsiversive rotation and was still present during contraversive rotation. — 5. The effects of unilateral colliculectomy on VOR were transient. Spontaneous nystagmus disappeared in 3 days. VOR asymmetry in the dark was no longer present after 2–3 weeks. Loss of visual VOR suppression persisted for a few more days. — 6. Superior colliculus exerts a tonic control on static and dynamic components of VOR. This control may mediate part of VOR visual modulation and provide a substitutive input for compensation of pathological VOR asymmetry.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1007/BF00235731
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  • 4
    Digitale Medien
    Digitale Medien
    Some comparative quantitative data on the different (Relay and associative) thalamic nuclei in the cat (1981)
    Springer
    Anatomy and embryology 162 (1981), S. 363-378 
    Details
    ISSN: 1432-0568
    Schlagwort(e): Thalamus ; Ultrastructure ; Cat ; Quantitative analysis
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Medizin
    Notizen: Summary The ultrastructure of the ventrobasal complex (VB) of the cat thalamus was investigated in order to compare the data with those obtained in other thalamic nuclei. New data are described regarding the identification of Golgi II type neurons and several forms of axo-somatic synapses. By means of a quantitative analysis the number of different profiles, distribution of interprofile contacts, synaptic densities and degree of synaptic input of the two main cell-types were defined. The quantitative data obtained in the VB complex were compared with values for the lateral geniculate body (CGL), nucleus anterior ventralis (AV-non-sensory relay thalamic nucleus) and nucleus lateralis posterior-pulvinar complex (LP-PU-associative thalamic nucleus). The quantitative data reveal that: 1. The occurrence of RL terminals is equal in the two relay nuclei (VB and AV) and three-fold higher than in the LP-PU. 2. The percentage ratio of specific terminals (RL) in the total surface area in the relay nuclei is three-fold higher than in the LP-PU. 3. The RL→D synapses are twice as numerous in the relay nuclei as in the associative nucleus. 4. The density of synaptic RS profiles in VB is half of that found in LP-Pu. 5. In the thalamic relay nuclei the number of synaptic contacts on Golgi II type neurons is one-third of the synaptic supply of relay neurons; in the LP-Pu the amount of synaptic contacts on Golgi II type neuron approaches the synaptic supply of projective neurons.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1007/BF00299979
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  • 5
    Digitale Medien
    Digitale Medien
    Widespread cortical projections of the ventral tegmental area and of other brain stem structures in the cat (1981)
    Springer
    Experimental brain research 41 (1981), S. 233-246 
    Details
    ISSN: 1432-1106
    Schlagwort(e): Cat ; Ventral tegmental area ; Locus ceruleus ; Parabrachial nuclei ; Horseradish peroxidase
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Medizin
    Notizen: Summary Thirty-three cat brains with injections of horseradish peroxidase in various regions of the cerebral cortex were screened for afferent projections from the ventral tegmental area, the locus ceruleus, and the parabrachial nuclei. All three structures were found to project to rather divergent parts of the cortex, including regions in the posterior half of the hemisphere. These results, especially for the ventral tegmental area and, to a lesser degree, for the parabrachial neurons, disagree with most of the target loci of established cortical afferents in the rat. Though our results might be attributed to species differences in the cortical innervation of brain stem structures, we prefer explanations which emphasize different densities in the distribution of brain stem afferents to the cortex, and/or which suggest different cortical targets of catecholaminergic and noncatecholaminergic neurons.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1007/BF00238880
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  • 6
    Digitale Medien
    Digitale Medien
    Unidirectional habituation of vestibulo-ocular responses by repeated rotational or optokinetic stimulations in the cat (1981)
    Springer
    Experimental brain research 42 (1981), S. 34-42 
    Details
    ISSN: 1432-1106
    Schlagwort(e): Vestibulo-ocular reflex ; Optokinetic nystagmus ; Vestibular habituation ; Cat
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Medizin
    Notizen: Summary 1.Unilateral habituation of the vestibuloocular reflex was produced in adult cats stimulated by repeated unidirectional velocity steps (vestibular training) or by a continuously moving visual surround (optokinetic training). — 2. Unidirectional vestibular training produced a strong asymmetry of vestibuloocular responses (VOR). Responses to velocity steps applied to the “trained” labyrinth were decreased both in gain and in time-constant. This effect generalized to responses to sinusoidal oscillations (0.03 Hz to 0.1 Hz), i.e. to a stimulus not used during training. — No spontaneous nystagmus was ever observed in spite of the dynamic VOR asymmetry. — 3. Unilateral vestibular habituation produced by vestibular training appeared to be a long-lasting phenomenon. It was still present 10 days after the end of training. — 4. Optokinetic responses were not affected by vestibular training. — 5. Unidirectional optokinetic training produced an increase in the slow phase velocity of optokinetic nystagmus (OKN) by about 25% in both directions. This effect did not persist for more than a few minutes. A marked spontaneous nystagmus was recorded in the dark after each session of optokinetic training, with a slow phase in the direction opposite to the previous OKN. — 6. VOR in response to velocity steps and to sinusoidal oscillations were decreased unilaterally after optokinetic training. This effect was of short duration, however, and disappeared within the interval between training sessions. This lack of retention contrasted with the prolonged effect of vestibular training.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1007/BF00235726
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  • 7
    Digitale Medien
    Digitale Medien
    Acido- et glucorecepteurs vagaux de la région gastro-duodénale (1981)
    Springer
    Experimental brain research 42 (1981), S. 442-452 
    Details
    ISSN: 1432-1106
    Schlagwort(e): Chemoreceptors ; C Fibers ; Vagal nerves ; Gastro-duodenal Region ; Microelectrode technique ; Cat ; Chémorécepteurs ; Fibres C ; Nerfs vagues ; Région Gastro-duodénale ; Technique des ; Microélectrodes ; Chat
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Medizin
    Beschreibung / Inhaltsverzeichnis: Résumé La sensibilité vagale aux hydrates de carbone (glucose en particulier) et aux acides (acide chlorhydrique et acide acétique) a été étudiée dans la région gastro-duodénale chez des chats anesthésiés. Les potentiels d'action ont été enregistrés dans le ganglion plexiforme droit au moyen de microélectrodes extracellulaires. Des récepteurs, sélectivement sensibles soit aux hydrates de carbone, soit aux acides, ont été ainsi mis en évidence. Ces récepteurs doivent donc être considérés comme de véritables glucorécepteurs et acidorécepteurs. Les deux types de chémorécepteurs, silencieux au départ, présentent une fréquence de décharge basse qui varie entre 2 et 14 imp/s pour les acido-récepteurs et entre 2 et 30 imp/s pour les glucorécepteurs. Les réponses peuvent être irrégulières ou régulières et durer plusieurs minutes; leur latence est faible (entre 1 et 20 s) pour les deux types de chémorécepteurs, ce qui suggère une localisation dans la muqueuse ou au voisinage de celleci. Les fibres connectées aux glucorécepteurs et aux acido-récepteurs ont une vitesse de conduction qui varie entre 0,8 et 1,2 m/s: elles sont donc amyéliniques. L'enregistrement de l'activité électromyographique de la région gastro-duodénale a permis de montrer que les acido-récepteurs et les glucorécepteurs interviennent dans la régulation de la motilité gastrique et duodénale, l'effet le plus marqué étant une diminution du rythme électrique de base de l'estomac.
    Notizen: Summary Vagal sensitivity to carbohydrates (mainly glucose) and to acids (hydrochloric and acetic acids) was studied in the gastro-duodenal region of anesthetized cats. Action potentials were recorded extracellularly from the nodose ganglion by means of glass microelectrodes. Receptors responding to glucose perfusion were found at this level as well as receptors stimulated by acid perfusion. It is shown that each type of receptor was activated by only one kind of stimulus (carbohydrates and acids, respectively). These receptors must thus be considered as true glucoreceptors or acido-receptors. Being silent before activation, these two types of chemoreceptors discharged at a frequency that varied from 2 to 14 imp/s for the acido-receptors, and from 2 to 30 imp/s for the glucoreceptors. The response could be irregular or regular and might last several minutes. Its latency was short (between 1 and 20 s for both types of chemoreceptors. It was therefore supposed that they were located in the mucosa or neighboring structures. From the conduction velocities (0.8–1.2 m/s), it was concluded that fibers originating from the acidoand glucoreceptors belonged to the C type. Recording of the electromyographic activity from the gastro-duodenal region demonstrated that the gluco- and acido-receptors are involved in the regulation of motility of the gastric and duodenal regions.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1007/BF00237509
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  • 8
    Digitale Medien
    Digitale Medien
    Differential responsiveness of cells in the visual zones of the cat's LP-pulvinar complex to visual stimuli (1981)
    Springer
    Experimental brain research 43 (1981), S. 25-33 
    Details
    ISSN: 1432-1106
    Schlagwort(e): Cat ; LP-pulvinar complex ; MIN ; Visual texture ; Receptive field properties
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Medizin
    Notizen: Summary Multiple visual field representations are contained within the feline LP-pulvinar complex; regions differentiated by their afferent and efferent connectivity patterns as the striate-, tecto- and retino-recipient zones. Cell responses from these visuotopic zones were investigated in immobilized cats under N2O/O2 supplemented with pentobarbitone or Althesin, using spot, bar and textured stimuli. Response fields recorded within the LP-pulvinar complex were classified as diffuse, concentric, movement-, direction- or orientation-sensitive. Concentric receptive fields were further classified as sustained (X), transient (Y) or tonic/phasic W-cells. Direction-and movement-sensitive cells predominated in the striate- and tecto-recipient zones, respectively. Motion of noise fields, or noise bars against an identical stationary noise background elicited vigorous responses from cells in the striate zone, many showing a preference for noise stimuli. In contrast, cells from the tectal zone and other divisions of the LP-pulvinar complex were insensitive to noise. The retino-recipient zone at the lateral margin of the pulvinar nucleus was characterized by cells with concentric receptive fields, the majority exhibiting properties similar to W-cells in the LGNd. The evidence supports the notion of functional subdivision within the LP-pulvinar complex corresponding to the visuotopically organized regions defined by their connectivity patterns. Consideration of the retino-recipient zone as an extension of the LGNd-MIN complex is discussed.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1007/BF00238806
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  • 9
    Digitale Medien
    Digitale Medien
    Effects of corticospinal lesions upon treadmill locomotion by cats (1981)
    Springer
    Experimental brain research 43 (1981), S. 101-103 
    Details
    ISSN: 1432-1106
    Schlagwort(e): Cat ; Pyramidal tract ; Corticospinal system ; Locomotion ; Stepping
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Medizin
    Notizen: Summary We studied the pattern of stepping in cats, before and after the placement of lesions in the corticospinal system. We found a deficit after the lesions, which was characterized by increased extension of the involved hindlimbs during the stance (E2–E3) phase of the step cycle. This deficit lasted two weeks or less. It may reflect loss of inhibitory influences upon extensor motoneuron pools.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1007/BF00238815
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  • 10
    Digitale Medien
    Digitale Medien
    The somatotopy of the gracile nucleus in cats with agenesis of a hindfoot (1981)
    Springer
    Experimental brain research 43 (1981), S. 413-418 
    Details
    ISSN: 1432-1106
    Schlagwort(e): Gracile nucleus ; Plasticity ; Somatotopy ; Agenetic defect ; Cat
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Medizin
    Notizen: Summary The somatotopic representation of the hindlimb in the gracile nucleus was studied in two cats who had a congenital defect of one hindfoot. The defect comprised all of the foot downward from and including the heel, and the distal third of tibia and fibula. The part of the sciatic nerve normally supplying the lower hindlimb and the hindfoot was reduced in diameter by one third. The motoneurones corresponding to the absent muscles were lacking and replaced by glial elements. The cross-sectional area of the dorsal columns at segment S2 was reduced by more than 20%. The gracile nuclei, in contrast, were not reduced in size. Only the diameter of its neurones was significantly smaller. Electrophysiological single and multi-neurone recordings revealed an altered somatotopic representation in the gracile nucleus on the defective side. The nuclear area normally representing the missing parts of the body surface now received input from the stump. There was no nuclear area devoid of afferent input, and there was no input in the gracile from the forelimb or from the contralateral side. It is concluded that the remaining parts of the leg project onto the gracile nucleus in an ordered fashion, sharing the entire nucleus according to their present afferent fibres.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1007/BF00238384
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  • 11
    Digitale Medien
    Digitale Medien
    The size and shape of rod and cone centres of cat retinal ganglion cells (1981)
    Springer
    Experimental brain research 43 (1981), S. 422-428 
    Details
    ISSN: 1432-1106
    Schlagwort(e): Retinal ganglion cells ; Cat ; Rod and cone mediated receptive fields ; Receptive field size/shape
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Medizin
    Notizen: Summary Receptive field centres of cat retinal ganglion cells, as mediated by rod and by cone inputs, were mapped as contours of iso-sensitivity at a mid-mesopic adapting luminance using, respec-tively, 452 nm-blue and 578 nm-yellow narrow-band lights at an intensity 1 log unit above threshold for the most sensitive locus. Based on the sizes and shapes of mapped rod and cone centres for 74 ganglion cells, four receptive field centre categories were distinguished. Cone and rod centres were usually elliptical, and in almost 60% of cells the major axis through the receptive field centre was oriented within ±20 ° of horizontal. In 69%, rod and cone centres were non-concentric, 66% had larger rod than cone centres — area ratios ranging from 0.6 ∶ 1 to 2.9 ∶ 1, and in only two cases was the rod centre actually smaller than the cone centre.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1007/BF00238386
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  • 12
    Digitale Medien
    Digitale Medien
    Development of responses to acoustic interaural intensity differences in the cat inferior colliculus (1981)
    Springer
    Experimental brain research 41 (1981), S. 301-309 
    Details
    ISSN: 1432-1106
    Schlagwort(e): Cat ; Auditory ; Localization ; Development
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Medizin
    Notizen: Summary Responses of single neurones in the inferior colliculus of anaesthetized adult cats and kittens were studied using best-frequency stimuli of varying interaural intensity difference (IID). Two broad classes of neurone, distinguished by the predominant type of input from each ear, were examined. One class of cells received predominantly excitatory input from each ear (EE cells). The other class were excited by monaural stimulation of the contralateral ear and showed no response to monaural stimulation of the ipsilateral ear, but inhibition of the excitatory response by simultaneous ipsilateral stimulation (EI cells). Fourteen of the 18 adult EI cells showed marked changes in discharge rate with variation in IID. Adult EI cells showed low response variability and were insensitive to changes in average binaural intensity. In all cases of IID sensitivity, the onset component of the response was less sensitive to IID than the sustained component. Eight out of ten EE cells were insensitive to IID over the range tested. Cells of high best-frequency in kittens younger than 28 days showed irregular changes in discharge rate with variation in IID and wide response variability. Some low-frequency EI cells in young kittens showed sensitivity to IID, but it is unlikely that these could be involved in sound localization as their frequency response was inappropriate. Many cells in kittens aged 31–40 days showed monotonic, adult-like IID functions, but the response variability of these cells remained higher than that of adult cat neurones. These data provide evidence for a developmental change of binaural interaction in the cat.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1007/BF00238887
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  • 13
    Digitale Medien
    Digitale Medien
    Termination of cortical afferents on identified neurons in the caudate nucleus of the cat (1981)
    Springer
    Experimental brain research 41 (1981), S. 329-337 
    Details
    ISSN: 1432-1106
    Schlagwort(e): Caudate nucleus ; Golgi/EM ; Corticocaudate projection ; Cat
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Medizin
    Notizen: Summary A combined Golgi/electron microscopic technique was used to investigate the fine structure and synaptology of Golgi-stained spiny neurons in the caudate nucleus of the cat. In order to study the termination sites of cortical afferents on Golgistained spiny neurons, cortical fibres were caused to degenerate by making extensive cortical lesions 3 days prior to fixation of the animals. When examined in the electron microscope, perikarya of labelled spiny neurons have a round nucleus, a few mitochondria and microtubules, and a poorly developed Golgi apparatus and rough endoplasmic reticulum. Only rarely are axo-somatic contacts seen. Labelled dendrites exhibit a moderate number of microtubules and sometimes elongated mitochondria. Numerous labelled spines are seen in the vicinity of their parent dendrites. They are contacted by smaller type I and type III boutons and larger type IV boutons (Hassler et al. 1978). Large boutons filled with clear round vesicles establish symmetric contacts with labelled dendritic shafts. Degenerating boutons of cortical afferents are seen in contact with spines and, more rarely, with dendritic shafts of Golgi-stained spiny neurons. All degenerating boutons synapsing with labelled structures are found some distance from the cell body. No contacts of degenerating cortical boutons with the soma or with stem dendrites of Golgi-stained spiny neurons are found.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1007/BF00238890
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  • 14
    Digitale Medien
    Digitale Medien
    Cat retina and the sampling theorem; the relation of transient and sustained brisk-unit cut-off frequency to α and β-mode cell density (1981)
    Springer
    Experimental brain research 42 (1981), S. 196-202 
    Details
    ISSN: 1432-1106
    Schlagwort(e): Retina ; Sampling theorem ; Brisk, X and Y, ganglion cells ; Cat ; Visual acuity
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Medizin
    Notizen: Summary The relationship of brisk transient and brisk-sustained unit cut-off frequencies to their respective array cut-off frequencies has been calculated by means of sampling theory from the corresponding α and β-mode cell densities at various retinal eccentricities. Interpretation of the results depends on whether on and off cells of each class are functionally homogeneous or heterogeneous populations. In agreement with expectations from sampling theory for a system involved in resolution tasks, it is found that the brisk-sustained system has less potential for undersampling and spurious imagery than the brisk-transient system, which is thought to play a different role. The brisk-sustained array could avoid such aliasing altogether if it is functionally heterogeneous. The differences between the two systems are similar to those between insect eyes respectively optimised for high resolution vision or the detection of high velocity image motion.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1007/BF00236906
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  • 15
    Digitale Medien
    Digitale Medien
    The vibrissal pad as a source of sensory information for the oculomotor system of the cat (1981)
    Springer
    Experimental brain research 44 (1981), S. 409-418 
    Details
    ISSN: 1432-1106
    Schlagwort(e): Oculomotricity ; Lateral rectus and retractor bulbi motoneurones ; Infraorbital nerve ; Vibrissal pad ; Cat
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Medizin
    Notizen: Summary Responses from lateral rectus, medial rectus and retractor bulbi nerves were obtained following electrical stimulation of the vibrissal pad of the cat. Discharges in afferent fibres dissected from the infraorbital nerve were recorded during movements of the vibrissae and following electrical stimulation of the vibrissal pad. Both stimuli activated the same population of Aα fibers. Intracellular records were obtained from lateral rectus motoneurones identified antidromically in the principal abducens nucleus and from retractor bulbi motoneurones similarly identified in the accessory abducens nucleus. EPSPs (3 mV) were recorded in lateral rectus motoneurones following electrical stimulation of the ipsilateral vibrissal pad at a latency of 3.5 ms. Large-amplitude disynaptic EPSPs (15 mV) were recorded in retractor bulbi motoneurones following the same vibrissal stimulation. The synaptic excitation evoked in both lateral rectus and retractor bulbi motoneurones through stimulation of the ipsilateral vibrissal pad induced an early retraction followed by an abduction of the eye ball. The hypothesis is that the vibrissal message might complement other sensory modalities in the generation of patterned eye movements.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1007/BF00238833
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  • 16
    Digitale Medien
    Digitale Medien
    Topographic organization of orientation columns in the cat visual cortex (1981)
    Springer
    Experimental brain research 44 (1981), S. 431-436 
    Details
    ISSN: 1432-1106
    Schlagwort(e): Cat ; Visual cortex ; Orientation columns ; Deoxyglucose
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Medizin
    Notizen: Summary Three-dimensional reconstructions of the orientation column system were obtained from the visual cortex of four cats using the deoxyglucose technique. One cat had normal visual experience, one was monocularly deprived and two had selective experience with vertical and horizontal contours, respectively. In areas 17 and 18 orientation columns form a remarkably regular system of equally spaced parallel bands whose trajectory is orthogonal to the borderline between areas 17 and 18. This topographic organization is resistant to manipulations of early visual experience.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1007/BF00238836
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  • 17
    Digitale Medien
    Digitale Medien
    The variability of discharge of simple cells in the cat striate cortex (1981)
    Springer
    Experimental brain research 44 (1981), S. 437-440 
    Details
    ISSN: 1432-1106
    Schlagwort(e): Response variability ; Visual cortex ; Cat
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Medizin
    Notizen: Summary The relationship between the variance and mean rate of discharges of simple cells in the cat striate cortex has been examined when mean rate was varied by changing either stimulus spatial frequency or contrast. In both cases, the variance was related to the mean discharge rate by an exponent of about 1.15; the relation was thus roughly linear. The discharge variance was on average 1.7 times the mean rate for data obtained from measurements of the neurones' spatial frequency tuning curves, and 1.48 times the mean for data from the response-contrast determination. However, this difference was not statistically significant.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1007/BF00238837
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  • 18
    Digitale Medien
    Digitale Medien
    Asymmetries of vertical vestibular nystagmus in the cat (1981)
    Springer
    Experimental brain research 41 (1981), S. 420-426 
    Details
    ISSN: 1432-1106
    Schlagwort(e): Vestibular nystagmus ; Cat ; Visual suppression ; Vertical asymmetries ; Nystagmus vestibulaire ; Chat ; Suppression visuelle ; Asymétries verticales
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Medizin
    Beschreibung / Inhaltsverzeichnis: Résumé Chez le chat, l'asymétrie des réponses nystagmiques verticales à une rotation autour d'un axe interaural a été caractérisée en mesurant la fréquence de battement et le gain du réflexe vestibulooculaire dans chaque sens vers le haut et vers le bas. Des variations sinusoïdales de la vitesse de la tête, ou des échelons de vitesse ont été exercés dans trois conditions visuelles: à l'obscurité (stimulation vestibulaire pure); à la lumière (stimulation mixte vestibulaire et optocinétique); et enfin, alors qu'un miroir placé devant l'animal et solidaire du mouvement de sa tête lui fournissait une référence visuelle stable (vision stabilisée). Dans les trois conditions, la fréquence de battement et le gain du nystagmus vers le bas (désigné par le sens des phases rapides) sont plus grands que ceux du nystagmus vers le haut. A l'obscurité, les caractéristiques des nystagmus postrotatoires suggèrent une constante de temps plus longue pour le réflexe vestibulo-oculaire vers le bas que vers le haut. A la lumière, les deux stimulations agissent synergiquement. En vision stabilisée, la suppression du nystagmus s'exerce préférentiellement sur le nystagmus haut, ce qui appuie l'hypothèse d'une addition algébrique des effets des deux stimulations.
    Notizen: Summary In the cat, the asymmetry of vertical nystagmus in response to a rotation around the Yaxis has been characterized by measuring the beat frequency and gain of vestibulo-ocular reflexes in each direction (upward and downward). Sinusoidal variations of head velocity or velocity steps have been applied under three visual conditions (a) in darkness (pure vestibular stimulation); (b) in the light (mixed vestibular and optokinetic stimulation); (c) with a mirror placed in front of the animal; since the mirror image moved with the head, the animal was provided with a stable visual cue (stabilized vision). In all three conditions, beat frequency and gain were greater for downward than for upward nystagmus (the direction refers to that of the quick phase). In darkness, the characteristics of postrotatory nystagmus suggested a greater time constant for downward than for upward vestibulo-ocular reflexes. In the light, both stimuli acted synergistically. In stabilized vision, upward vestibular nystagmus was preferentially suppressed, suggesting an algebraic summation of the effects arising from both kinds of stimuli.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1007/BF00238901
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  • 19
    Digitale Medien
    Digitale Medien
    Receptive field organization of simple cells in cat striate cortex (1981)
    Springer
    Experimental brain research 42 (1981), S. 89-98 
    Details
    ISSN: 1432-1106
    Schlagwort(e): Receptive field ; Single unit ; Striate cortex ; Simple cell ; Cat ; Model stimulation
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Medizin
    Notizen: Summary The receptive field organization of simple cells was studied by analyzing interaction effects between two stationary flashing light stimuli. One stimulus was positioned in the most responsive part of the receptive field to produce activity against which the effects of the other stimulus in various positions of the visual field could be determined. The receptive field was subdivided into an elongated center and elongated antagonistic flanks. The effects on the flanks were always considerably stronger on one side. Powerful flank suppression could be elicited within a region which usually was only slightly wider than the receptive field center. The suppression was just as stimulus specific as the activation of the center and occurred only by light ON or OFF. The cells were classified into ON-dominant and OFF-dominant depending on the kind of response found in the center. In ON-dominant cells the strong flank suppression occurred only by light ON, and light OFF produced enhancement. Correspondingly, the strong flank suppression occurred only by light OFF in OFF-dominant cells. This is consistent with the interpretation that simple cells have excitatory and inhibitory input from the same type of cells in the lateral geniculate nucleus (LGN), i.e., only from ON-center or OFF-center cells. The small size of the area where strong flank suppression occurred shows that inhibition comes from a few LGN cells rather than from a large pool of cells. A model for simple cell receptive fields presuming overlapping but acentric excitatory and inhibitory fields with input to both fields from either ON- or OFF-center LGN cells was tested by computer simulation and shown to fit the experimental data.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1007/BF00235733
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  • 20
    Digitale Medien
    Digitale Medien
    Receptive field organization of complex cells in cat striate cortex (1981)
    Springer
    Experimental brain research 42 (1981), S. 99-107 
    Details
    ISSN: 1432-1106
    Schlagwort(e): Receptive field ; Single unit ; Striate cortex ; Complex cells ; Cat ; Model simulation
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Medizin
    Notizen: Summary The receptive field organization of complex cells was studied by analyzing interaction effects between two stationary flashing light stimuli. One was placed in the most responsive part of the receptive field to produce activity against which effects of the other in different visual field positions could be determined. The receptive field was spatially organized into antagonistic center and flanks just like the fields of simple cells. However, both center and flanks were found within the receptive field area where a single slit evoked discharge. Center and flanks were elongated along the optimal stimulus orientation. The flanks were displaced from the center normal to optimal stimulus orientation. In the center, ON- and OFF-responses were usually about equal in strength and the maximum ON- and OFF-responses occurred in about the same position. This shows that complex cells are activated by input from both ON- and OFF-center cells in the lateral geniculate nucleus (LGN) where the receptive field centers of the LGN cells overlap closely. This explains most of the specific features of complex cells, e.g., the spatially overlapping ON- and OFF-zones, the large response field, the repetitive firing when a slit moves over the receptive field, and the marked non-linear spatial summation. Strong flank suppression occurred with both ON and OFF. The effects were usually stronger on one side of the center. Maximal suppression occurred on the same side with both ON and OFF. This is consistent with the interpretation that complex cells are inhibited by input from both LGN ON- and OFF-center cells with overlapping receptive field centers. A model presuming that complex cells have overlapping but acentric excitatory and inhibitory fields was tested by computer simulation and shown to fit the experimental data. This is the same model as presented for simple cells in the preceding paper (Heggelund 1980), except that the excitatory and inhibitory fields of simple cells have input from either ON- or OFF-center LGN cells, whereas in complex cells they have input from both types.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1007/BF00235734
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  • 21
    Digitale Medien
    Digitale Medien
    A quantitative analysis of the direction-specific response of neurons in the cat's nucleus of the optic tract (1981)
    Springer
    Experimental brain research 42 (1981), S. 146-157 
    Details
    ISSN: 1432-1106
    Schlagwort(e): Nucleus tractus opticus ; Visual response ; Direction specificity ; Optokinetic nystagmus ; Cat
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Medizin
    Notizen: Summary All cells in the nucleus of the optic tract (NOT) of the cat, that Bcould be activated antidromically from the inferior olive, were shown to be direction-specific, as influenced by horizontal movements of an extensive visual stimulus. Cells in the left NOT were activated by leftward and inhibited by rightward movement, while those in the right NOT were activated by rightward and inhibited by leftward movement. Vertical movements did not modulate the spontaneous activity of the cells. The mean spontaneous discharge rate in 50 NOT cells was 30 spikes/s. This direction-specific response was maintained over a broad velocity range (〈0.1 ° – 〉100 °/s). Velocities over 200 °/s could inhibit NOT cells regardless of stimulus direction. All cells in the NOT were driven by the contralateral eye, about half of them by the ipsilateral eye also. In addition, activation through the contralateral eye was stronger in most binocular units. Binocular cells preferred the same direction in the visual space through both eyes. An area approximately corresponding to the visual streak in the cat's retina projected most densely onto NOT cells. This included an extensive ipsilateral projection. No clear retinotopic order was seen. The most sensitive zone in the very large receptive fields (most diameters being 〉20 °) was along the horizontal zero meridian of the visual field. The retinal input to NOT cells was mediated by W-fibers. The striking similarities between the input characteristics of NOT-cells and optokinetic nystagmus are discussed. The direction selectivity and ocular dominance of the NOT system as a whole can provide a possible explanation for the directional asymmetry in the cat's optokinetic nystagmus when only one eye is stimulated.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1007/BF00236901
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  • 22
    Digitale Medien
    Digitale Medien
    Influence of initial posture on posturo-kinetic co-ordination in the cat (1981)
    Springer
    Experimental brain research 44 (1981), S. 177-186 
    Details
    ISSN: 1432-1106
    Schlagwort(e): Posture ; Movement ; Motor cortex ; Cat
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Medizin
    Notizen: Summary The influence of postural support on posturo-kinetic co-ordination has been studied with a model of movement consisting of limb flexion induced by stimulation of the motor cortex in chronically implanted cats. To more easily quantify the responses by measuring the vertical forces exerted at the level of the four limbs, only weak stimuli were used, mainly triggering isometric motor activity. The aim of the study was to analyse the influence on the motor responses of various postural supports leading to a weight distribution between the limbs which differs from the normal situation. Three kinds of initial posture were tested. The first was obtained by directing the head of the cat to the left or to the right. The second type consisted in raising one or two of the platforms supporting the limbs. The third was obtained by adding a load to one of the limbs. The main results established in these conditions were the following: The latencies of the beginning of the movement and its associated postural adjustment, as revealed by the onset of force changes, were independent of the initial postural situation. Whatever the initial weight distribution, the amplitudes of force variations induced by given intensities of cortical stimulation were generally constant, though small variations of amplitude were noted in some cases. When there were changes in the response amplitudes, all four limbs were generally affected. The effect was observed whatever the limb concerned by modification of the support. This not only means that the postural responses depend on the amplitude of the movement but also that the amplitude of the movement itself may be modified according to perturbations affecting the postural limbs. Comparison of the present data with previous results leads to the hypothesis that a postural reference is taken into account in the determination of amplitudes of responses to cortical stimulation.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1007/BF00237339
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  • 23
    Digitale Medien
    Digitale Medien
    Morphology of the medullary chemosensitive fields (1981)
    Springer
    Pflügers Archiv 391 (1981), S. 226-230 
    Details
    ISSN: 1432-2013
    Schlagwort(e): Central chemosensitivity ; Morphology ; HRP ; Labelling ; Mapping ; Medulla oblongata ; Cat
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Medizin
    Notizen: Abstract A modified horseradish peroxidase labelling technique was used to study the distribution pattern of neurons in the central chemosensitive fields of the medulla oblongata of cats. In several cryosectioned medullae a mapping of superficially located HRP-labelled neurons was achieved. The distribution and configuration of the labelled neurons indicate that most of them belong to the nucleus paragigantocellularis lateralis. However, by varying the time of incubation it was possible to identify different types of neurons. On the basis of certain aspects of the HRP incorporation mode and neuronal topography a specific type of small-sized neurons has been identified. Some functional implications of these small neurons with respect to their possible chemosensitive activity are discussed.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1007/BF00596175
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  • 24
    Digitale Medien
    Digitale Medien
    Reflex control of the retractor bulbi muscle in the cat (1981)
    Springer
    Pflügers Archiv 389 (1981), S. 143-148 
    Details
    ISSN: 1432-2013
    Schlagwort(e): Retractor bulbi muscle ; Trigeminal afferents ; Oculomotricity ; Cat
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Medizin
    Notizen: Abstract The effects of vestibular and trigeminal stimulation on reflex responses of each slip of the retractor bulbi muscle were tested by recording the electromyogram. 1. In “encéphale isolé” cat, phasic electrical stimulation of the horizontal canal induced no response in the RB slips. Repetitive vestibular stimulation did not produce nystagmus in the RB muscle while strong muscular discharges were observed in the nystagmus lateral rectus muscle. 2. In anaesthetized cats, three trigeminal inputs elicited strong reflex responses in each slip of the RB muscle. Electrical stimulation of the vibrissae or the infra-orbital nerve evoked a two component reflex response (latencies: 5ms±0.5 and 14ms±2). Electrical stimulation of the supraorbital nerve elicited a single component reflex response (latency: 6ms±0.5). Electrical stimulation of the long ciliary nerves evoked a complex response with four components (latencies: 7.5ms±0.5, 10ms±2,15ms±2,20ms±2) 3. Pentobarbital and morphine produced lasting depression of the reflex responses of the RB muscle. The depressive effect of morphine was reversed by naloxone.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1007/BF00582105
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  • 25
    Digitale Medien
    Digitale Medien
    Central effects of paraoxon on haemodynamics in the cat (1981)
    Springer
    Naunyn-Schmiedeberg's archives of pharmacology 317 (1981), S. 168-172 
    Details
    ISSN: 1432-1912
    Schlagwort(e): Paraoxon ; Blood pressure ; Vertebral artery ; Central muscarinic receptors ; Cat
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Medizin
    Notizen: Summary Application of paraoxon into the left vertebral artery (8–80 μg) or both the left and right vertebral artery (4–8 μg) of the anaesthetized cat evoked dose-dependent depressor effects, whereas heart rate was not influenced significantly. Also after systemic administration of paraoxon (150–825 μg·kg−1), while peripheral muscarinic receptors were blocked, depressor effects were still observed. Dose-response curves for the depressor response to paraoxon were established. Infusion of low doses of dexetimide via the vertebral artery prevented the hypotensive action of paraoxon. The distribution of this antimuscarinic drug in the brain was investigated. The depressor effect of paraoxon can be attributed to both a decrease in peripheral resistance and cardiac output. Decerebration and midcollicular transection were carried out in order to elucidate the site and mechanism of action. The depressor effect of paraoxon seems to be mediated by a central mechanism of action located within the lower brain stem. It is concluded that stimulation of muscarinic receptors in the pontomedullary region gives rise to the observed changes in haemodynamic parameters. Muscarinic receptors in the hypothalamus seem to be of minor importance for the hypotensive action of paraoxon.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1007/BF00500075
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  • 26
    Digitale Medien
    Digitale Medien
    Morphological studies on neuroglia (1981)
    Springer
    Cell & tissue research 216 (1981), S. 557-568 
    Details
    ISSN: 1432-0878
    Schlagwort(e): Electron microscopy ; Neuroglia ; Silver impregnation ; Brain ; Cat
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Biologie , Medizin
    Notizen: Summary The silver-impregnation procedure of Tsujiyama is suitable for demonstration of all three classical types of neuroglial cells; in the present study it was used for electron microscopic identification of neuroglial cells in the brain of the cat. The aim of the present study was 1) to determine impregnated structural correlates of neuroglial cells at the light- and electron-microscopic levels, and 2) to determine whether the method of Tsujiyama is applicable for the electron microscopic identification of the single types of neuroglial cells. Silver deposits were observed over the cytoplasm and processes of astrocytes where numerous glial filaments were present. Oligodendrocytes and microglial cells may be precisely differentiated by use of Tsujiyama's silver impregnation method at the electron microscopic level due to the pattern of silver-deposition in these two basic types of cells. This silver-impregnation method combined with electron microscopy is thus suitable for a precise identification of neuroglial cells; the technique may prove to be very helpful in identification of such categories of neuroglial cells that encompass also the images of cells which cannot be classified by use of the standard methods.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1007/BF00238651
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  • 27
    Digitale Medien
    Digitale Medien
    Development of surface-recorded cochlear and early neural potentials in the cat (1981)
    Springer
    European archives of oto-rhino-laryngology and head & neck 233 (1981), S. 1-12 
    Details
    ISSN: 1434-4726
    Schlagwort(e): CM ; SP ; Hirnstamm-Reaktion ; Katze ; Entwicklung ; CM ; SP ; Brainstem response ; Cat ; Development
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Medizin
    Beschreibung / Inhaltsverzeichnis: Summary The development of the surface-recorded cochlear and early neural potentials has been studied in the cat from birth to the 8th post-natal week. CM, SP, and each of the neural waves has a characteristic temporal developmental pattern and mature threshold. Wave IV is the most resistant to reduction in stimulus intensity levels, while the thresholds of both cochlear potentials are high. Animals with hereditary unilateral deafness constitute a most convenient model for the study of functional maturation in the auditory pathways, particularly with regard to precise latency estimations.
    Notizen: Zusammenfassung Die Entwicklung der an der Oberfläche registrierten cochlearen und frühen neuralen Potentiale wurde bei der Katze von der Geburt bis zur 8. Woche studiert. CM, SP und jeder der neuralen Wellen haben ein charakteristisches altersbedingtes Entwicklungsmuster und eine Responsschwelle. Welle IV wird am wenigsten von einer Reduktion in der Stimulusintensität beeinflußt. Die Schwelle der beiden cochlearen Potentiale sind dagegen erhöht. Tiere mit angeborener einseitiger Taubheit sind bestens geeignet für das Studium der funktionellen Reifung der Gehörbahnen, besonders in bezug auf die exakten Latenzzeitmessungen.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1007/BF00464268
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  • 28
    Digitale Medien
    Digitale Medien
    Scarpa's ganglion in the cat one year after labyrinthectomy (1981)
    Springer
    European archives of oto-rhino-laryngology and head & neck 230 (1981), S. 251-255 
    Details
    ISSN: 1434-4726
    Schlagwort(e): Ganglion Scarpae ; Katze ; Labyrinthektomie ; Scarpa's ganglion ; Cat ; Labyrinthectomy
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Medizin
    Beschreibung / Inhaltsverzeichnis: Summary One year after membraneous labyrinthectomy in three cats a quantitative analysis of neurons in Scarpa's ganglion was performed under the light microscope. Total numbers of neurons were found 30% lower than in the respective contralateral ears. Although remaining perikarya showed signs of degeneration, such as shrinkage and vacuoles the proportions of large and small neurons remained unchanged after this procedure.
    Notizen: Zusammenfassung Ein Jahr nach Labyrinthektomie wurde eine quantitative Analyse der Neuronen im Ganglion Scarpae der Katze durchgeführt. Die Gesamtzahl der Perikarya war 30% niedriger als in den unoperiert belassenen kontralateralen Ohren. Obwohl die verbleibenden Neuronen degenerative Veränderungen wie Schrumpfung und Vakuolen aufwiesen, waren die Anteile an großen und kleinen Neuronen unverändert.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1007/BF00456326
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  • 29
    Digitale Medien
    Digitale Medien
    Simple relationship between total molecular correlation energies and LMO sizes (1981)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 19 (1981), S. 25-31 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: As an alternative to the density functional approach to estimating total molecular correlation energies, the equation Ecorr=-0.06593 ∑i=1M Ri-0.3916, where Ri=〈r2〉i½ and i runs over the localized molecular orbitals was fitted to 25 STO-3G data points with a root-mean-square error of 0.025 hartree. Other more general equations were tried but no significant improvement was observed in the fit.
    Zusätzliches Material: 2 Tab.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560190104
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  • 30
    Digitale Medien
    Digitale Medien
    Quantum mechanical calculations of vibrational transition probabilities in collinear atom-triatom collisions (1981)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 19 (1981), S. 105-112 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: Quantum mechanical calculations have been made of vibrational transition probabilities in the collinear collision of an inert gas atom with either CO2 or OCS. The dependence of the transition probability on the relative translational energy and the reduced mass is similar to that found for atom-diatom collisions. The transition P00 → 10 (excitation of the first stretching mode) is much greater than P00 → 01 (the second stretching mode). This is largely due to the difference in frequencies but it has been shown that there is an independent mass factor responsible for this difference.
    Zusätzliches Material: 1 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560190110
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  • 31
    Digitale Medien
    Digitale Medien
    The graph center concept for polycyclic graphsDedicated of Professor Oscar E. Polansky for his enthusiastic support, participation, and promotion of chemical graph theory at the times when such an understanding is decisive. (1981)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 19 (1981), S. 61-82 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: While the concept of the graph center is unambiguous (and quite old) in the case of acyclic graphs, an attempt has been made recently to extend the concept to polycyclic structures using the distance matrix of a graph as the basis. In this work we continue exploring such generalizations considering in addition to the distance matrix, self-avoiding walks or paths as graph invariants of potential interest for discriminating distinctive vertex environments in a graph of polycyclic structures. A hierachy of criteria is suggested that offers a systematic approach to the vertex discrimination and eventually establishes in most cases the graph center as a single vertex, a single bond (edge), or a single group of equivalent vertices. Some applications and the significance of the concept of the graph center are presented.
    Zusätzliches Material: 3 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560190107
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  • 32
    Digitale Medien
    Digitale Medien
    Algebraic structure of fermion density matrices. I (1981)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 19 (1981), S. 251-257 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: In this paper we define the algebraic structure of a reduced fermion density matrix. We relate the algebraic structure to certain symmetry properties of the reduced density matrix.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560190206
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  • 33
    Digitale Medien
    Digitale Medien
    Analysis of molecular orbital wave functions in terms of valence bond functions for molecular fragments. I. Theory (1981)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 19 (1981), S. 259-269 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: A method of expansion of molecular orbital wave functions into valence bond (VB) functions is extended to molecular fragments. The wave function is projected onto a basis of mixed determinants, involving molecular orbitals as well as fragment atomic orbitals, and is further expressed as a linear combination of VB functions, characteristic of structural formulas of the fragment but whose remaining bonds are frozen. Structural weights for the fragment are deduced from this expression. Delocalized molecular orbitals are used as a startpoint, as they are after an ordinary SCF calculation. Wave functions of medium-sized molecules may be analyzed with reasonable storage requirements in a computer.
    Zusätzliches Material: 1 Tab.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560190207
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  • 34
    Digitale Medien
    Digitale Medien
    Generation of generalized branching diagram spin functions by Schmidt orthogonalization of spin-paired functions (1981)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 19 (1981), S. 413-426 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: The generalized branching diagram (GBD) spin representation is defined as the method of sequentially coupling together a number of subsystem spin eigenfunctions using the general rules of angular momentum coupling. It is shown that any GBD representation may also be obtained by Schmidt orthogonalizing a set of cannonical spin-paired (SP) functions, provided the SP basis is suitably ordered. The ordering procedure used is well suited to computer implementation. This is a generalization of results known in the literature for the Yamanouchi-Kotani and for the Serber spin representations.
    Zusätzliches Material: 4 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560190305
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  • 35
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    Digitale Medien
    Molecular orbital treatment of phenylfurans and bifurans (1981)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 19 (1981), S. 383-399 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: The molecule-in-molecule method of computation has been applied in a SCF study of the electronic absorption spectra of 2- and 3-phenylfurans and 2,2′- and 3,3′-bifurans. The computed values for the transition energies and band intensities differ for the different isomers and help one to assign the preferred conformer of the studied molecules. Computations were performed on planar as well as nonplanar conformers. The calculated parameters as well as the interaction energy suggest all-planar configuration for the studied molecules. A model potential for the sigma framework for the ortho-hydrogens is considered. The calculated steric repulsion energy is negligible compared to the π delocalization. The height of the rotational barrier was larger for 2-phenylfuran than for 3-phenylfuran, and larger for 2,2′-bifuran than for 3,3′-bifuran. This result is in accord with predictions based on the extent of “π” conjugation in these molecules.
    Zusätzliches Material: 4 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560190303
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  • 36
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    Digitale Medien
    Theoretical study of excitation energies of some CoF6n- complexes (1981)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 19 (1981), S. 451-461 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: Ab initio LCAO SCF MO calculations are carried out on the ground state and d-d transition states of CoF64-, CoF63-, and CoF62- complexes with a basis set of more than double-zeta quality. To obtain a better description for the excitation energy of d-d transition states, a ligand field configuration interaction calculation is performed. The calculation is improved further by taking into account the correlation energy in the central metal atom and it gives good results for the observed excitation energies. Especially, the excitation energies for the states which have the same configuration as the ground state agree with observed ones within about 1 kK. The excitation energies of several charge transfer states in the CoF62- complex are also computed at the level of SCF MO calculation and the assignments are made for the four strong bands observed in the energy region higher than the weak d-d bands.
    Zusätzliches Material: 10 Tab.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560190308
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  • 37
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    Digitale Medien
    Variational treatment of the ground state of the hydrogenic atom using the trial function φ = A exp(-αrν) (1981)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 19 (1981), S. 483-484 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Zusätzliches Material: 1 Tab.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560190311
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  • 38
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    Digitale Medien
    Algebraic structure of fermion density matrices. II (1981)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 19 (1981), S. 505-514 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: The properties of the algebraic structure of fermion density matrices are studied. The algebraic structure of a density matrix leads to a more varied and detailed classification scheme than that offered by the usual shell structure approach. Investigation of the algebraic structure of fermion density matrices by the methods of algebraic topology leads to a classification scheme based on Betti numbers.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560190404
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  • 39
    Digitale Medien
    Digitale Medien
    Masthead (1981)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 20 (1981) 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560200101
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  • 40
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    Digitale Medien
    Complex formation between tryptophan-containing peptides and nucleic acids: Fluorescence decay studies using synchrotron radiation (1981)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 20 (1981), S. 41-48 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: Synchrotron radiation has been used to determine the fluorescence decay parameters of a tryptophan-containing oligopeptide, Lys-Trp-Lys, bound to nucleic acids. All fluorescence decay curves can be fitted by a sum of two exponentials. The two lifetimes very likely correspond to two conformational states of the oligopeptide. The mean fluorescence lifetime of the peptide is not markedly affected upon binding to nucleic acids even though the fluorescence quantum yield is strongly reduced. A model is presented that accounts for the existing fluorescence data: two consecutive complexes are formed both involving electrostatic interactions. In one of the complexes the tryptophyl ring is stacked with the nucleic acid bases and its fluorescence is completely quenched. The other complex emits a fluorescence having characteristics which are similar to those of the free peptide.
    Zusätzliches Material: 2 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560200105
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  • 41
    Digitale Medien
    Digitale Medien
    Matrix isolated clusters and microcrystals (1981)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 19 (1981), S. 1099-1103 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: After emphasizing the importance of absorption spectra of metal clusters, with special reference to alkali halide IR absorption, the equilibrium configurations and the binding energies of alkali halide clusters are discussed in terms of a very simple two-body interaction.
    Zusätzliches Material: 3 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560190618
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  • 42
    Digitale Medien
    Digitale Medien
    Molecular aspects of the hydration process in a globular protein (1981)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 19 (1981), S. 1133-1135 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560190622
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  • 43
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    Digitale Medien
    Specificity and molecular mechanism of abortificient action of prostaglandins (1981)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 20 (1981), S. 167-178 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: The paper reports comparison of electrostatic charge and energy distribution on the basis of the CNDO/2 method for six forms of prostaglandins-PGF2α, PGF1β, PGE1, PGE2, PGB1, and PGA1-having diverse physiological action. The isopotential mapping done in three dimension showed that the lower value of electrostatic potential and proximity of the two low energy regions around O9 and O11 in PGE2 and PGF2α is probably responsible for their higher abortificient activity. We also compare here the variation of the long- and short-range interaction between ring-chain and chain-chain portion of different forms and compared them with the variation in their action.
    Zusätzliches Material: 4 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560200116
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  • 44
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    Digitale Medien
    Magnesium and calcium cation-ligand interactions within the pseudopotential approach. II. Cation-GABA interactionsSupported in part by the Polish Academy of Sciences within Project PAN-09.7.1 and Conacyt PNCB-1615, México. Presented in part at the Sanibel Quantum Biology Symposium (1979) held in honor of A. Pullman and B. Pullman. (1981)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 19 (1981), S. 463-475 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: We performed ab initio pseudopotential and CNDO calculations on γ-aminobutyric acid (GABA) and its Ca2+ and Mg2+ clathrates. We were particularly interested in the rotational barrier existing between two extreme conformers of GABA and its modification upon metal complexing. We found that the pseudopotential method predicts a coordination of the ions to GABA and that this coordination inverts the rotational barrier observed for the isolated molecule. We also looked into the adequacy of CNDO for the study of this type of coordination and found several shortcomings in its predictions. The biological implications of these findings are discussed and a hypothesis on the role of a GABA-Ca2+ complex is presented.
    Zusätzliches Material: 3 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560190309
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  • 45
    Digitale Medien
    Digitale Medien
    Masthead (1981)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 19 (1981) 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560190401
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  • 46
    Digitale Medien
    Digitale Medien
    Direct energy minimization of self-consistent electron pair by an orthogonal transformation of the basis (1981)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 19 (1981), S. 493-500 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: In the frame of direct minimization of MC-SCF energy by an orthogonal transformation of the basis, a new procedure for iteratively solving the orbital equations is presented, in which the orthogonal matrix is calculated by the singular value and vector decomposition of a nonsymmetric matrix. The procedure is applied to the self-consistent electron pair theory and tested on LiH molecule. Convergence rate and numerical stability are found to be satisfactory.
    Zusätzliches Material: 1 Tab.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560190402
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  • 47
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    Digitale Medien
    Basis set generation for the SCF calculationThis work was supported in part by the Institute of Low Temperatures and Structure Research, Polish Academy of Sciences under Contract No. MR-I.9.4.3/1. (1981)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 19 (1981), S. 545-551 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: A method for basis set generation for SCF calculations is proposed. Using SCF orbitals and orbital energies obtained in the extended basis set the Fock operator can be expressed as its spectral resolution. The sum of differences between occupied orbital energies and corresponding eigenvalues obtained by the diagonalization of this operator in the new smaller basis set is a criterion of the quality of this new set. The present method consists of the minimization of this sum by changing the parameters that determine the new basis functions. An example of the optimization of the different Gaussian basis sets for the LiH molecule is described.
    Zusätzliches Material: 1 Tab.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560190408
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  • 48
    Digitale Medien
    Digitale Medien
    Three-body potential energy terms for methane trimers (1981)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 19 (1981), S. 637-648 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: An SCF LCAO MO calculation on the methane-methane-methane system is presented, in order to analyze the deviation from pairwise additivity of the interaction energy. Three-body terms are shown to be remarkably similar to those of noble gas trimers both in magnitude and in their dependence on the geometrical arrangements of the three molecules.
    Zusätzliches Material: 5 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560190415
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  • 49
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    Digitale Medien
    Information theory interpretation of the Pauli principle and Hund rule (1981)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 19 (1981), S. 673-679 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: Making use of different information measures, the Pauli exclusion principle and the first Hund rule were found to be related to a trend toward acquiring a maximum information content of the atoms and molecules, and more generally, for any fermion system. The bosons conversely always have a minimum (zero) information content with respect to the permutation symmetry of their wave functions. Some new interpretations of the Pauli principle are presented.
    Zusätzliches Material: 1 Tab.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560190418
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  • 50
    Digitale Medien
    Digitale Medien
    Self-Consistent APW-k · p method. I. Theory (1981)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 19 (1981), S. 681-691 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: A first principles method based on an APW-k · p band structure calculation is derived in order to obtain the self-consistent eigenenergies, crystal potential, and electronic density. The simplicity and extensions of the method are discussed, including comparison with the results obtained by the use of the Chadi and Cohen special points technique.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560190419
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  • 51
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    Digitale Medien
    Erratum (1981)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 19 (1981), S. 719-720 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Zusätzliches Material: 1 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560190422
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  • 52
    Digitale Medien
    Digitale Medien
    Optical oscillator strengths for isoelectronic ions of nitrogen (1981)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 19 (1981), S. 729-734 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: An analytic atomic active electron model potential adjusted to experimental single-particle energy levels is used to generate wave functions for the valence and excited states of O1+, F2+, Ne3+, Na4+, and Mg5+. Using these wave functions in conjunction with the Born approximation and the LS-coupling scheme, we calculate optical oscillator strengths for excitations from the 1s22s22p3(4S3/2) ground state. The results are compared to experimental data and other calculations. Systematic trends along the isoelectronic sequence are discussed.
    Zusätzliches Material: 6 Tab.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560190503
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  • 53
    Digitale Medien
    Digitale Medien
    Coupled perturbation theory within the antisymmetrized product of separated geminals (APSG) framework (1981)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 19 (1981), S. 763-769 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: A coupled perturbation theory for the antisymmetrized product of separated geminals (APSG) approximation is derived. The variational principle for the APSG wave function in an external oscillating field is employed and a set of equations of the form analogous to the normal RPA is obtained. At this level the reduced resolvent in the form of a spectral expansion is written and it is used for the evaluation of the second-order properties.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560190507
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  • 54
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    Digitale Medien
    Thermal dissociation of 1,2-dioxethane. I. Charge density distribution along the reaction path and in different HF solutions (1981)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 19 (1981), S. 805-819 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: A charge density distribution study, based on ab initio SCF-6-31G wave functions, on the optimized geometry of 1,2-dioxethane indicates its high instability which results from (i) the high ring strain, (ii) the large amount of charge contained on the nonbonded sides of the oxygen nuclei, and (iii) the weak binding character of the charge density in the O—O bond region. The redistribution of the charge density when 1,2-dioxethane undergoes change in its nuclear configuration has been discussed. This redistribution of charge along the reaction path (the dissociation of 1,2-dioxethane to formaldehyde products) shows clearly the preceding nature of the electron cloud. The characteristic features of the charge density distribution of the two Hartree-Fock solutions to which the SCF procedure converges have been analyzed and discussed.
    Zusätzliches Material: 9 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560190511
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  • 55
    Digitale Medien
    Digitale Medien
    Dynamic nonlinear Jahn-Teller effect of the type E ⊗ ∊ (1981)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 19 (1981), S. 859-871 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: By applying the projection operator method it is shown that the complicated Hamiltonian of a E ⊗ ∊ JT system with nonlinear coupling coefficients can be written in terms of two Hamiltonians which are simple to handle and transform according to irreducible representations E, A1, and A2 of C3v point group. A variational approach is then used to calculate the ground state energy, using the Hamiltonian that transforms according to E, as an explicit function of the linear and nonlinear coupling parameters. The energies calculated in the strong coupling limit are finally compared with the corresponding previously calculated energies.
    Zusätzliches Material: 1 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560190515
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  • 56
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    Digitale Medien
    Multichannel quantization and the static stark effectWork supported in part by Unité d'Enseignement et de Recherche 52, Université Pierre et Marie Curie. (1981)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 19 (1981), S. 901-906 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: A coupled channel formulation for the static Stark effect on the hydrogen atom is used to obtain directly the complex resonance energies through an iterative matching procedure. The formulation makes use of a complex coordinate. This solves the initialization problem in a very simple way, since the boundary conditions can be those used for bound states. A comparison is made with the results of Reinhardt and collaborators who expand the complex rotated resonance wave function in a basis of integrable functions.
    Zusätzliches Material: 3 Tab.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560190519
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  • 57
    Digitale Medien
    Digitale Medien
    Energy calculations on helical polypeptides: Structure of polyglycine II (1981)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 20 (1981), S. 347-356 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: Single chain and packing energy calculations have been made on polyglycine (threefold and fourfold helical structures) with interchain NH…O hydrogen bonds. In conformation A of polyglycine, in which the NH groups point away from the helix axis and the CO groups are nearer to the helix axis, the conformational energy is nearly the same for threefold and fourfold structures. However, the minimum energy conformation corresponds to a threefold structure of polyglycine with peptide configurations in conformation B in which the CO groups point away from the helix axis and NH groups are nearer to the helix axis. This structure is consistent with the polyglycine II x-ray diffraction data.
    Zusätzliches Material: 4 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560200206
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  • 58
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    Digitale Medien
    Theoretical studies of photo-oxidative cleavage reactions of nitrogen-activated C—C double bonds of enamines, indoles, and tryptamines (1981)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 20 (1981), S. 393-406 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: The ab initio MO and semiempirical multireference (MR) CI calculations were carried out to elucidate the energy differences between peroxy 1,4-diradical (DR) and 1,4-zwitterionic (ZWI) intermediates, which play crucial roles in photo-oxygenation reactions of nitrogen-activated C—C double bonds of enamines, indoles, and tryptamines. It is found that ZWI is more stable than DR in the case of electron-rich enamines. Protic solvents such as methanol are highly effective for the stabilization of ZWI by hydrogen bondings. From the present theoretical results, it is concluded that tryptophane undergoes the photooxidative cleavage reaction to give formylkynurenine under a specific condition, where polar solvents or catalysts sufficiently stabilize the ZWI state for the species.
    Zusätzliches Material: 3 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560200212
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  • 59
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    Digitale Medien
    Ionophores and channels (1981)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 20 (1981), S. 461-478 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: The present state in the chemistry of peptides and proteins capable of transporting ions across biological and model membranes have been reviewed. The mechanisms of action of peptide ionophores valinomycin and enniatin and also the channel-forming peptide gramicidin-A have been discussed on the basis of spatial structure and dynamic conformational properties of the compounds. Recent progress in the studies of bacteriorhodopsin, cholinergic receptor from postsynaptic membrane, and sodium channel from the excitable nerve membrane, the integral membrane proteins acting as proton or metal ion channel formers is also discussed.
    Zusätzliches Material: 13 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560200218
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  • 60
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    Digitale Medien
    Effect of change of water structure on the phase transition of liposomes of dipalmitoyl phosphatidylcholine (1981)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 20 (1981), S. 495-504 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: The role of water structure around model membrane systems (e.g., liposomes) on phase transition of the lipid dipalmitoyl phosphatidylcholine was investigated. Water structure was altered by changing pH and by addition of solutes which are known breakers and makers of water structure. The structure makers broadened the zone of transition and changed the overall phase transition profile, while the main effect of structure breakers was to cause a shift in the transition temperature. The observed variation of Chapman transition temperature and broadening of zone of transition with varying pH is discussed in terms of altered water structure around the membrane-aqueous interface. Binding studies with the dye 1-anilino-8-napthalene sulfonate showed that structure makers or breakers did not bind to the liposome surface directly. Thus the structure makers and breakers act on the membranes perhaps by altering the water structure differentially. Possible associated mechanisms of action are discussed.
    Zusätzliches Material: 2 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560200221
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  • 61
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    Digitale Medien
    Interaction of the mutagenic base analogs O6-methylguanine and N4-hydroxycytosine with potentially complementary bases (1981)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 20 (1981), S. 543-554 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: Infrared spectroscopy has been employed to study possible base pair interactions, in nonpolar media, between O6-methylguanine and uracil, cytosine and adenine; and between derivatives of N4-hydroxycytosine and adenine. The association constants of O6-methylguanine with uracil, cytosine, and adenine are well below 1M-1, whereas those for interaction of 1-methyl-N4-methoxycytosine and its 5-methyl derivative with adenine are identical, K = 14M-1. The significance of the latter finding is discussed in relation to the conformation of the exocyclic N4-methoxy group. Quantum chemical calculations, with the aid of the perturbation method, were carried out for the interaction of O6-methylguanine with uracil, cytosine, and adenine, to establish the most energetically favoured configurations for interactions of the free bases, and of the same base pairs in the B form of DNA. The role of the conformation of the exocyclic  - OCH3 group in O6-methylguanine is discussed. The relevance of both the experimental and theoretical results to mutagenesis by O6-methylguanine and N4-hydroxycytosine is examined.
    Zusätzliches Material: 4 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560200226
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  • 62
    Digitale Medien
    Digitale Medien
    Masthead (1981)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 20 (1981) 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560200301
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  • 63
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    Digitale Medien
    Ab initio molecular orbital calculation of fe-porphine with a double zeta basis set (1981)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 20 (1981), S. 843-859 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: An ab initio LCAO SCF MO calculation was performed on planar Fe-porphine with a double zeta basis set consisting of 300 CGTO's. SCF wave functions of several states of Fe-porphine and its cation were obtained. The net charge of Fe is in the range of 1.39 to 1.53. The highest occupied orbital is ascertained to be a pure porphine π-MO, 1a1u. The calculated ionization potentials of the two highest occupied orbitals, 1a1u and 5a2u are 5.98 and 6.43 eV, respectively. They are in good agreement with experiments. The role of the porphine macrocycle on the oxidation of Fe is discussed in terms of gross atomic populations and with contour maps of the density difference.
    Zusätzliches Material: 4 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560200408
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  • 64
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    Digitale Medien
    Limiting behavior of the ratio of 〈r12-1〉 and 〈r1-1〉 in the helium sequence (1981)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 20 (1981), S. 887-889 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: The limiting of the 〈r12-1〈/〈r1-1〈 ratio in the He sequence is critically examined at different levels of approximations leading to some interesting results.
    Zusätzliches Material: 1 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560200411
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  • 65
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    Digitale Medien
    Monte-Carlo simulation of water solvent with biomolecules: Serines with reaction-field correction (1981)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 20 (1981), S. 921-926 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: Along the lines of previous work [S. Romano and E. Clementi, Gazz. Chim. Ital. 108, 319 (1978); Int. J. Quantum Chem. 14, 839 (1978); 17, 1007 (1980)], we carried out Monte Carlo simulation on serine-water clusters (the neutral molecule and two conformers of the zwitterion) surrounded by an appropriate dielectric continuum simulating the bulk solvent. Results for clusters in vacuo and in the dielectric continuum were compared; similarities and differences could be qualitatively interpreted as produced by competition among different factors.
    Zusätzliches Material: 3 Tab.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560200415
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  • 66
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    Digitale Medien
    Self-Consistent APW-k · p method. II. Application to NaCl (1981)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 20 (1981), S. 933-949 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: The self-consistent APW-k · p method is utilized to obtain the band structure of NaCl in the “muffin-tin” approximation. Qe have investigated the convergence of many intermediate results, e.g., crystalline potential, matrix elements of the momentum operator, and energy eigenvalues at the Γ point. The summation in reciprocal space, included in the definition of the matrix D of the theory, is performed by direct sum and also by a special points technique. For the convergence criteria used, the results converged after five iterations.
    Zusätzliches Material: 4 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560200417
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  • 67
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    Digitale Medien
    Electron impact excitation cross sections for O II (1981)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 20 (1981), S. 1073-1076 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: Generalized oscillator strengths and integrated cross sections from threshold to 1 keV are calculated in the Born approximation for the electron impact excitation of O II.
    Zusätzliches Material: 2 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560200504
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  • 68
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    Digitale Medien
    Calculation of one-electron properties using limited configuration interaction techniques (1981)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 20 (1981), S. 1067-1071 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: One-electron properties may be evaluated by configuration interaction methods using analytical differentiation of the total energy with respect to an external perturbation parameter. Dipole moments are reported using such a method for CO and H2CO. Inclusion of single substitutions does not change calculated dipole moments appreciably with this method. The differences between this method and the direct evaluation of an expectation value are discussed.
    Zusätzliches Material: 1 Tab.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560200503
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  • 69
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    Digitale Medien
    A new look at correlations in atomic and molecular systems. I. Application of fermion monte carlo variational methodThis work was partially supported by the Applied Mathrmatics Programme of the U.S. Department of Energy under Contract No. DE-AC02-76ER03077 and the National Science Foundation under Grant No. CHF-8010719. (1981)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 20 (1981), S. 1107-1119 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: We are engaged in research directed toward the development of compact and accurate correlation functions for many-electron systems. Our computational tool is the variational method in which the many-electron integrals are calculated by Monte Carlo using the fermion Metropolis sampling algorithm. That is, a many-fermion system is simulated by sampling the square of a correlated antisymmetric wave function. The principal advantage of the method is that interelectronic distance rij may be included directly in the wave function without adding significant computational complexity. In addition, other quantities of physical and theoretical interest such as electron correlation functions and representations of Coulomb and Fermi “holes” are very easily obtained. Preliminary results are reported for He, H2, and Li2.
    Zusätzliches Material: 3 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560200508
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  • 70
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    Digitale Medien
    A hybrid technique of orthonormality constrained orbital optimization in SCF calculations (1981)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 20 (1981), S. 1165-1177 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: A recently proposed orthonormality constrained orbital optimization technique is operationally modified further by coupling it to a gradient biased method, namely the steepest descent procedure of McWeeny. The hybrid technique developed in this way is shown to have better convergence properties in closed and unrestricted open-shell calculations. The technique can be adapted to MCSCF procedures as well. The important role played by "orbital symmetries" in the operation of the method is analysed. Similarities and differences of the present method with the orthogonal gradient method are pointed out. Possible avenues of circumventing convergence difficulty that one may encounter in pathological cases, particularly in ab initio calculations involving extended basis set, are suggested.
    Zusätzliches Material: 4 Tab.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560200603
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  • 71
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    Digitale Medien
    Catecholamine interaction with anionic sites - A model study (1981)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 20 (1981), S. 1225-1231 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: Interactions of catecholamines with acidic sites in the biophase are likely to be involved in the control of the receptors activity as well as in storage and transport mechanisms. In view of the importance of the phenomena a model study of ethanolamine-phosphate complexes was made. The electrostatic interaction energy surface was calculated in the charge density multipole expansion approximation with terms up to quadrupole. The consecutive minimal energy conformation shows the importance for the interaction with the biophase of the catechol ring steric and electronic relation to the side chain.
    Zusätzliches Material: 3 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560200607
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  • 72
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    Digitale Medien
    Variants of Rayleigh-Schrödinger perturbation theory - a new look (1981)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 20 (1981), S. 1273-1284 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: Several useful “redefined zero-order Hamiltonian” variants of the Rayleigh-Schrödinger perturbation theory are derived by exploiting the freedom of choice for the orthogonality integral between zero- and first-order wavefunctions. It is found that the more common Hamiltonian repartitioning schemes follow quite naturally, as a consequence of certain consistency requirements. The strategy adopted may as well be employed to derive various newer and profitable zero-order Hamiltonians depending on the nature of the problems. This implication is strengthened by demonstrating the calculational success of one such derived scheme. Feenberg's “scale-changed” Hamiltonian approach is also reinterpreted in the present context.
    Zusätzliches Material: 3 Tab.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560200611
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  • 73
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    Digitale Medien
    Catalysis in chemistry and biochemistry. Theory and experiment-jerusalem symposia on quantum chemistry and biochemistry. Vol. 12. Edited by B. Pullman. Reidel, dordrecht, 1979. Prie (cloth): $85.00. ISBN 90 - 277 - 10399 - 2. (1981)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 20 (1981), S. 1331-1331 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560200615
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  • 74
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    Digitale Medien
    Reactive Intermediates in the Gas Phase, Generation and Monitoring. Edited by D. W. Setser. Academic, New York, 1979. (1981)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 20 (1981), S. 1333-1334 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560200620
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  • 75
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    Digitale Medien
    Ab Znitio Calculations-Methods and Applications in Chemistry. By Peter CBrsky and Miroslav Urban. Lecture Notes in Chemistry No. 16. Springer-Verlag, Berlin, 1980. ISBN 3-540-10005-9 (1981)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 20 (1981), S. 1334-1335 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560200622
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  • 76
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    Digitale Medien
    Direct determination of improved contraction coefficients by a least-squares approach (1981)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 20 (1981), S. 63-71 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: A simple method is presented for the construction of contracted Gaussian basis sets with little or no energy-optimization. The contraction coefficients are fitted by a least-squares procedure to the orbital expansion coefficients of the completely decontracted basis. The method is applied to the construction of minimum basis sets of first-row atoms from (6s, 3p) uncontracted atomic basis sets, and of [6s, 4p] contracted bases from (12s, 8p) uncontracted bases of second-row atoms. The results are better than using the expansion coefficients directly and are usually comparable to fully energy-optimized bases.The method can also be used to generate balanced atomic contraction coefficients from molecular calculations. This is shown with a (7s, 3p) and a (6s, 3p) basis, both contracted to a minimum basis. The contracted basis sets are employed in several small molecules, and the results are compared with calculations done with the decontracted bases and with contracted bases where the contraction coefficients were energy optimized in the molecules.
    Zusätzliches Material: 5 Tab.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560200705
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  • 77
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    Digitale Medien
    Molecular orbital studies on nucleoside antibiotics V. Conformation of pyrazofurins (1981)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 20 (1981), S. 129-138 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: Conformational properties of pyrazofurins, which were previously designated as pyrazomycins in both β- and α-anomeric forms, have been investigated by the PCILO method. The results indicate that the most preferred conformation for β anomer is anti-gg, while that for α anomer is syn-gg when intramolecular hydrogen bonding between sugar and the base is allowed. However, in the absence such hydrogen bonding, which mimicks the situation in aqueous solution, both β and α pyrazofurins show exactly similar preference for anti-gg conformation. The biological significance of this result has been discussed. Further the β anomer is energetically more favorable than the α anomer. This result is in agreement with the experimental observations, which indicate that β pyrazofurin is more populated than a pyrazofurin in aqueous solution at room temperature.
    Zusätzliches Material: 5 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560200711
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  • 78
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    Digitale Medien
    The electrostatic molecular potential of tRNAPhe. V. The influence of counterion binding on the potential and the steric accessibility (1981)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 20 (1981), S. 171-183 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: An investigation is carried out of the influence of counterions bound to yeast tRNAPhe on the electrostatic potential and steric accessibility of this macromolecule. Two types of cations are considered, the Mg2+ ions located in the crystal of tRNAPhe, with their waters of hydration, and Na+ ions, which are positioned by theoretical estimation. Possible effects of the counterions on the chemical reactivity of tRNAPhe are pointed out.
    Zusätzliches Material: 4 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560200715
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  • 79
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    Digitale Medien
    Hydrogen-bonding geometry and patterns in carbohydrates and amino acids (1981)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 20 (1981), S. 231-239 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: The hydrogen-bond geometry observed by neutron diffraction of 24 carbohydrate and 32 amino acid crystal structures is analyzed and compared. Of the 100 O—H———O bonds in the carbohydrate structures, 25 were three-centered (bifurcated). This bigamous behavior is rationalized in terms of the 25% greater number of acceptor oxygens than donor hydroxyls and the need to preserve the “cooperative effect.” The predominant hydrogen bonds in the amino acids are the zwitterion type , 64 out of a total of 145. Of these, 51 are three-centered. Again the rationale appears to be an equilization of donor and acceptor functions, since each carboxylate group generally accepts between four and six hydrogen bonds.
    Zusätzliches Material: 6 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560200720
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  • 80
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    Digitale Medien
    An electron spin resonance investigation of amine models for the protein-methylglyoxal interaction (1981)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 20 (1981), S. 265-270 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: The dicarbonyl methylglyoxal reacts with the lysine residues of proteins to give brown colored products with a small oxygen-dependent free radical content. Electron spin resonance (ESR) experiments employing ethylene diamine as a model for protein lysine residues are reported. The prevention of imine formation between methylglyoxal and the amine models either by pretreatment of methylglyoxal with glutathione or by methylation of the amine led to brightly colored reaction products and a much higher radical content. From an analysis of the ESR spectra it is clear that the reactions between methylglyoxal and the simple model amines developed far beyond those in the protein-methylglyoxal systems. It is proposed that this difference is accounted for by the enormous steric effects of the proteins. The relevance of the observations to the “browning” reaction in foods is briefly discussed.
    Zusätzliches Material: 3 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560200724
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  • 81
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    Digitale Medien
    Electrical properties of proteins as a function of hydration and NaCl content (1981)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 20 (1981), S. 307-316 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: Steady-state conductivity and dielectric measurements in the range of 10-5 Hz to 33 GHz are reported for bovine serum albumin and lysozyme as a function of hydration and NaCl content. The electrical properties are understandable in terms of the existence of charge carriers whose hopping-type transport process is directly influenced by the nature of the protein-water interaction. These mobile charges are considered to be protons originating from ionizable carboxylic groups.
    Zusätzliches Material: 5 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560200728
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  • 82
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    Digitale Medien
    Hunting of strange electronic states and structures in solids and biopolymers (1981)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 20 (1981), S. 347-357 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: It is outlined how the authors arrived at the existence problem of the intermediate states (IS) possibly appearing in bounded crystals with perfect bulk structure and of certain zig-zag states (ZZS) in almost periodic (even disordered) biopolymers. Earlier results are summarized and commented. An example is given for how to enhance the appearance probability of ISS. It is shown that within a narrow critical interval, the width of which is about the eighth of the average separation of the bulk states in the k space of the finite linear chains, any state becomes an his (almost IS), which is very similar to the IS and approaches it continuously. Estimating the effects of in-plane and in-terplane vibrations of stacked aromatic planar compounds on the delocalized π-electron structures, it is concluded that the valence modes have a strong effect on the in-plane π-electronic systems, but a very small one on the interplane π-electronic interactions. The longitudinal acoustical modes of finite polynucleotide DNA models and their root mean square amplitudes are estimated by the method of Peticolas. According to the results obtained, DNA-like and layered graphitelike systems seem to be the probable host systems of 1%. if they exist at all. The appropriateness of the recursion method is discussed to search for unusual electronic states and structures. Such studies are the first unsteady but exciting steps toward the construction of the molecular computers.
    Zusätzliches Material: 1 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560200731
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  • 83
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    Digitale Medien
    Ab-initio molecular orbital study of the cis/trans conformations of the peptide bond (1981)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 20 (1981), S. 117-127 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: Ab-initio molecular orbital (MO) calculations on the model peptide, N-methylacetamide (NMA), protonated N-methylacetamide (p-NMA), and two natural dipeptides, glyclyglycine (Gly-Gly) and alanylalanine (Ala-Ala), are reported. Calculations at the STO-3G. 3-21G. and 4-31 G levels account for the predominance of the trans conformation in globular proteins. By use of p-NMA as a model precursor, the formation of the peptide bond is studied by the methods of molecular quantum mechanics. These calculations lead to the conclusion that the trans conformation should predominate, in agreement with the crystal structural data on globular proteins. In order to reduce the amount of computer time required for what are evidently the first ab-initio MO calculations on natural dipeptides, force-field calculations have been employed to obtain the conformational potential energy maps.
    Zusätzliches Material: 11 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560200710
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  • 84
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    Digitale Medien
    Molecular calculations with the nonempirical ab-initioMODPOT/VRDDO/MERGE procedures. XIV. 2,6-dimethyl-N-nitroso morpholine and its α-OH isomers: Conformations and electrostatic molecular potential contour maps (1981)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 20 (1981), S. 149-160 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: Ab-initio MODPOT/VRDDO/MERGE SCF calculations were carried out on 2,6-dimethyl-N-nitroso morpholine and on four isomers of α-hydroxy substituted derivatives. The NNO bond angle is found to be 1135°, in agreement with that observed in dimethyl nitrosamine. The two methyl groups are found to be most stable in the equatorial position. The axial position is found to be the most stable orientation for the α-hydroxy group in both the syn and the anti isomers. This is in agreement with the observed axial orientation of straight chain alkyl substituents at the α position in N-nitroso piperidine. An investigation was made on the effects of internal rotation in the parent compound. A 90° rotation about the N—N bond raises the energy ∼.0526 a.u. or ∼33 kcal/mol. In the 90° orientation, population analysis shows a decrease of ∼0.1 e in the gross atomic population (GAP) of the nitroso oxygen and in the total overlap population for the N—N bond. There is a corresponding increase of ∼0.05 e in the GAP on the amino nitrogen. The GAP on other heavy atoms and overlap in other bonds show little effect from internal rotation of the nitroso group. Electrostatic molecular potential energy contour maps indicate differences as a function of conformation.
    Zusätzliches Material: 8 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560200713
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  • 85
    Digitale Medien
    Digitale Medien
    Effects of N-protonation on the electronic structure of morphine and naloxone (1981)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 20 (1981), S. 201-219 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: The FSGO molecular fragment technique has been employed to perform ab-initio SCF-MO calculations on morphine and naloxone in the free-base and N-protonated forms. Particular features of electronic structure which have been investigated are molecular-orbital (MO) density distributions, energies and ordering, as well as the correlation of specific orbitals between different molecular species. It has been found that high-energy occupied and low-energy unoccupied MOS are centered on the aromatic moiety of both drugs, enabling the ring to act either as an electron donor or as an acceptor in a charge-transfer interaction. Comparison of corresponding MOs in the free base and the acid cation of both morphine and naloxone demonstrates that the field of the cationic head causes a dramatic downward shift in orbital energies. Thus in the N-protonated drugs the acceptor capability of the benzene ring is greatly enhanced at the expense of its suitability as a donor. Furthermore, the allyl group of naloxone becomes highly activated as an electron acceptor through N-protonation. Investigation of the molecular electrostatic potential of the free-base species has revealed preferred avenues of approach for electrophilic and nucleophilic entities. However, the N-protonated species shows no regions of attraction for electrophiles. In both the free base and the acid cation, the vicinities of the nitrogen atom and the 3-hydroxy group are found to be favorably disposed for electrostatic interactions with receptor entities possessing the proper charge or polarity. Based on the findings with regard to electronic structure, a simple model has been suggested to explain the binding of morphine and naloxone at the opioid receptor.
    Zusätzliches Material: 7 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560200718
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  • 86
    Digitale Medien
    Digitale Medien
    1H nuclear relaxation study of the aniline-binding site in human hemoglobin (1981)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 20 (1981), S. 257-264 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: Hemoglobin-catalyzed hydroxylation of aniline may be taken as a model for similar reactions catalyzed by cytochrome P-450. Using ultraviolet-difference spectroscopy and 1H nuclear relaxation techniques, the binding of aniline to hemoglobin was examined. From the magnitude of paramagnetic effects of ferric iron on aniline protons, using the correlation time determined from the magnetic field dependence of water proton relaxation rates, aniline was found to bind to methemoglobins such that the aromatic protons are 8.5 ± 0.7 Å, away from the high-spin Fe3+. A mode of binding is proposed where the aniline molecule is hydrogen bonded to the distal histidine of hemoglobin.
    Zusätzliches Material: 3 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560200723
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  • 87
    Digitale Medien
    Digitale Medien
    Structure of DNA oligonucleotides (1981)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 20 (1981), S. 277-285 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: The solution conformations of two DNA octanucleotides, (GGAATTCC)·(GGAATTCC) and (AAAGCTTT)·(AAAGCTTT), have been investigated by theoretical calculations of NMR shifts. The calculations of proton chemical shifts have been made, taking into consideration the ring current effects and the atomic magnetic anisotropies of the bases. The computed shielding constants for B-DNA, alternating B-DNA, the Levitt propeller-twisted model and the Dickerson propeller-twist model (based on crystallographic data) have been compared with experimentally available shifts. For the (AAAGCTTT)·(AAAGCTTT) double helix the experimental data are available only for the exchangeable protons HN1 and HN3; thus a complete and detailed evaluation is impossible for this system. For (GGAATTCC)·(GGAATTCC) the results indicate that the A·T pairs are propeller twisted à la Levitt and Dickerson.
    Zusätzliches Material: 4 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560200726
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  • 88
    Digitale Medien
    Digitale Medien
    Exponential transformation of molecular orbitals. II. General formulation for UHF calculations and application to diatomics and molecular fragments (1981)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 20 (1981), S. 1285-1300 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: The exponential transformation of the molecular orbitals, that has been previously used to achieve a process with a convergence of quadratic quality in SCF closed-shell calculations [J. Chem. Phys. 72, 1452 (1980)] has been extended to UHF determinantal wave functions built from different orbitals for different spins. Explicit formulas are given for the first and second derivatives of the energy to be varied. The method is illustrated by UHF calculations for systems described as standard singlets (Li2 and F2) or triplets (NH) at the RHF approximation level, as well as for CH, CH2, CH3 molecular fragments in their valence states.
    Zusätzliches Material: 5 Tab.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560200612
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  • 89
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    Digitale Medien
    Chime quantiwue structural et ét éléments de spectroscopie théorique. By A. Julg. Office des publications universitaires, Alger, 1978. (1981)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 20 (1981), S. 1331-1332 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560200616
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  • 90
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    Digitale Medien
    Electrons and Phonom in Layered Crystal Shuctures Edited by T. J. Wietling and M. Schluter. Physics and Chemistry of Materials with Layered Structures, Volume 3 D. Reidel, Dordrecht and Boston, 1979. (1981)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 20 (1981), S. 1332-1333 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560200618
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  • 91
    Digitale Medien
    Digitale Medien
    Development of a flexible intra- and intermolecular empirical potential function for large molecular systems (1981)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 20 (1981), S. 1-47 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: The development of a flexible intra- and intermolecular empirical potential function is described, which is designed for investigating the geometric structure of large molecular systems. The intramolecular components in the potential consist of harmonic bond stretching and angle bending terms, out-of-plane deformation terms, and torsional terms; intermolecular components include nonbonding, hydrogen bonding, and electrostatic terms. Bond lengths, angles, and torsional angles are predicted to within 2% of experiment, with most cases being within 1%. The suitability of the intermolecular potential was tested by crystal packing calculations; in all cases the results obtained were in excellent agreement with experiment.
    Zusätzliches Material: 3 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560200703
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  • 92
    Digitale Medien
    Digitale Medien
    A theoretical study of the selective alkali and alkaline-earth cation binding properties of valinomycin (1981)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 20 (1981), S. 109-116 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: In an attempt to account for the selectivity displayed by valinomycin with respect to the binding of alkali metal cations, theoretical computations were performed of the interaction energies of this macrocyclic carrier with Na+, K+, Rb+, and Cs+. Subtracting from these interaction energies the corresponding dehydration energies of the cations yields a set of values of the energy balance, the ordering of which follows the ordering of the binding constants measured experimentally in polar solvents. The possibility of extending the procedure to the alkaline-earth cations Mg2+ and Ca2+ is examined.
    Zusätzliches Material: 1 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560200709
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  • 93
    Digitale Medien
    Digitale Medien
    Ab-initio calculations of charge transfer interactions involving ascorbic acid and its metabolites (1981)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 20 (1981), S. 81-93 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: Ascorbic acid enhances the free radical electron spin resonance signal obtained when methylamine interacts with methylglyoxal. Previous ab-initio calculations have shown that methylglyoxal and other ketoaldehydes may act as possible electron acceptors in Szent-Györgyi's theory of cancer. Ascorbic acid is also known to be involved in cancer.The ab-initio SCF method has been used to study the electronic structure of ascorbic acid and its metabolites. The bulk of the calculations involved the use of α-hydroxytetronic acid as a model for ascorbic acid, and related compounds as models for the ascorbyl radical and dehydroascorbic acid. Complete geometry optimizations by the force method were carried out for the model compounds, using an STO-3G basis set.To obtain an estimate of possible charge transfer involving these molecules, ab-initio “supermolecule” calculations were carried out using formamide and glyoxal. A large number of planar and stacked orientations were considered The anion acts as a substantial donor in many of the stacked conformations, but the charge transfer is rather small in all these systems.
    Zusätzliches Material: 3 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560200707
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  • 94
    Digitale Medien
    Digitale Medien
    Implications of aminoacyladenylate conformations in the prebiotic polypeptide synthesis (1981)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 20 (1981), S. 139-148 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: Aminoacyladenylates play a central part in both protein enzymatic and polypeptide prebiotic synthesis. Previous general studies on aminoacyladenylate conformations were extended to some aspects related to polypeptide prebiotic synthesis. Major conclusions drawn from these quantum mechanical PCILO calculations are: (1) In the presence of an ammonium group the glycylphosphate system forms a double seven-membered ring. This folded conformation possesses an important rigidity. This occurs in neutral or acidic solutions. It agrees with experimental observations showing that there is no polymerization in this case, in the absence of catalyst. Thus the catalytic part of montmorillonite clays, which can break the ring by compensation of the anionic and cationic charges, can be understood. (2) When the amine group remains in its neutral form (in basic solutions), numerous stereo structures are allowed for the glycylphosphate stem, among which a ring of weak stability. This is still in good agreement with the observation of polycondensation at high pH without catalyst. (3) The phosphate linking system is flexible enough to allow the extension of the polypeptide chain between the clay layers. This is in accordance with the mechanism proposed by Paecht-Horowitz in which the phosphate is locked on the edge of the montmorillonite sheet.
    Zusätzliches Material: 8 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560200712
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  • 95
    Digitale Medien
    Digitale Medien
    Manifold theory of multidimensional potential surfaces (1981)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 20 (1981), S. 185-196 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: Local coordinate systems are introduced into open sets of topological spaces, defined for the nuclear configuration space R of polyatomic nuclear systems. The open sets are directly related to common chemical concepts, such as chemical structure, reaction mechanism, and stability of reaction paths. A topological model of molecules and chemical reactions is a generalization of the geometrical model, and is particularly suitable to account for the nonrigid nature of chemical structures. The coordinate neighborhoods defined on R and on its submanifolds represent the extent and natural limits for partial analyses of multidimensional potential surfaces.
    Zusätzliches Material: 2 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560200716
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  • 96
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    Digitale Medien
    Proton transfers in hydrogen-bonded systems V. Analysis of electronic redistributions in (N2H7)+See references [1-5] for previous papers in this series. (1981)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 20 (1981), S. 221-229 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: The transfer of the central proton between the two NH3 units of (H3NHNH3)+ is studied using the 4-31 G basis set within the ab-initio Hartree-Fock formalism. Electron density difference maps are constructed which clearly indicate electronic redistributions which accompany the half-transfer of the proton from its equilibrium position (NH—N) to the midpoint of the hydrogen bond (N—H—N). The overall loss of electronic charge from the proton-accepting molecule originates in three distinct regions of space, while a density buildup of smaller magnitude is observed in a characteristic region centered about the N nucleus. Similar regions are noted for the proton-donating molecule, although the changes are reversed in sign. A partitioning of the total density changes into contributions from the various molecular orbitals demonstrates that the a1 orbitals are associated with density shifts along the H-bond axis. Changes in the N lone pairs are attributed chiefly to the (5a1,6a1) pair and are somewhat attenuated by opposite shifts involving the (3a1. 4a1) pair. Orbitals of e symmetry lead to polarizations of the NH bonds and density shifts perpendicular to the H-bond axis.
    Zusätzliches Material: 7 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560200719
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  • 97
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    Digitale Medien
    NMR probes of the spatial arrangement of substrates at the active site of creatine kinase (1981)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 20 (1981), S. 247-256 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: To study the arrangement of substrates at the active site of creatine kinase, we have measured the paramagnetic effects of CrADP, an exchange-incrt paramagnetic analog of MgADP, on the nuclear spin lattice relaxation rates 1 /T1 of the protons of water and the protons and phosphorus nucleus of P-creatine in the presence and absence of rabbit muscle creatine kinase. Relaxivity titrations measuring the paramagnetic effect of CrADP on 1/T1 of water protons at several concentrations of the enzyme in the presence of P-creatine were used to study the binding of CrADP to the enzyme·P-creatine complex. The existence of a ternary enzyme·CrADP-P-creatine complex was confirmed by observing the paramagnetic effects of enzyme-bound CrADP on the 1 /T1 of the 31P nucleus and protons of P-creatine. From the magnitude of paramagnetic effects arising within the enzyme·CrADP·P-creatine complex, using the electron spin relaxation time estimated from the magnetic field dependence of 1 /T1 of fast exchanging water protons, a Cr3+-phosphorus distance of 6.0 Å, and Cr3+-proton distances of 11 and 12 Å, were obtained. These results imply the absence of a direct coordination of the phosphoryl group of P-creatine by the nucleotide-bound metal on creatine kinase but indicate proximity of enzyme-bound substrates and are consistent with van der Waals contact between a phosphoryl oxygen of P-creatine and the hydration sphere of the nucleotide-bound metal. Since the metal ion is coordinated to the γ-phosphoryl group of ATP on the enzyme, the overall migration of the phosphoryl group during phosphoryl transfer is ∼3 Å, toward the nucleotide-bound metal.Creatine kinase failed to catalyze phosphoryl transfer from P-creatine to CrADP as monitored by the disappearance of the 31P NMR signal of P-creatine in a solution containing CrADP, P-creatine and creatine kinase. The ability of an isomer of β,γ-bidentate CrATP to act as a partial substrate and our observation of the absence of phosphoryl transfer from P-creatine to CrADP indicate that metal ion coordination of the transferable phosphoryl group precedes phosphoryl transfer and is a requirement of the creatine kinase reaction.
    Zusätzliches Material: 3 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560200722
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  • 98
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    Digitale Medien
    Muscle contraction and enzymatic action: Challenges to quantum chemistry (1981)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 20 (1981), S. 317-329 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: The energy of muscle contraction is generated by interactions between the proteins actin and myosin, acting together to hydrolyze a metaphosphate bond of ATP in the presence of Mg++, using the oxygen of a specific water molecule. The molecular setting for these events is described. A key feature is identified to be an attack by the water oxygen on one of the P—O—P bonds. The resulting hydrolysis liberates a phosphate group which is forcefully repelled from its original setting, perturbing metal ions and electron orbitals in the vicinity. The hypothesis is advanced that the accompanying perturbations excite an electron cloud to a hgher energy level, leading to a forceful expansion of the electron cloud. A model is presented representing the S-l head of myosin as being tilted with reference to the coordinates of the actin filament by the expansion of this cloud. This tilt represents a leverlike movement of the S-1 myosin head which is capable of powering the work of muscle contraction. Since the most important molecular participants in muscle contraction are present in all cells, the issues raised here are of very general biological significance.
    Zusätzliches Material: 8 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560200729
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  • 99
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    Digitale Medien
    Self-Consistent methods in Hückel and extended Hückel theories (1981)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 19 (1981), S. 515-519 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: A self-consistent procedure for the Hückel theory, first indicated by Harris [J. Chem. Phys. 48, 4027 (1968)] has been fully developed. To avoid time consuming repeated orthogonal-nonorthogonal transformations and diagonalization of large matrices, a steepest descent technique has been suggested.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560190405
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    Digitale Medien
    Digitale Medien
    Hypervirial analysis of enclosed quantum mechanical systems. II. von Neumann boundary conditions and periodic potentials (1981)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 19 (1981), S. 533-543 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: Previous results on the hypervirial analysis of confined systems are extended. Periodic potentials are discussed and an efficient alternative way to solve the Mathieu equation is proposed.
    Zusätzliches Material: 2 Tab.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560190407
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