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  • 1
    Electronic Resource
    Electronic Resource
    Myoadenylate deaminase deficiency (1986)
    Springer
    Journal of molecular medicine 64 (1986), S. 342-347 
    Details
    ISSN: 1432-1440
    Keywords: Myoadenylate deaminase deficiency ; Histochemistry ; Biochemistry ; Metabolic myopathy
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Summary This report concerns two unrelated males; one had sarcoidosis, sarcoid myopathy and muscle weakness, and the other had exercise-induced weakness and myalgia. Both patients had a lack of ammonia rise in their serum after an ischemic work test, minimal histochemical activity of myoadenylate deaminase in repeated muscle biopsies, and less than 5% of normal biochemical activity of myoadenylate deaminase in their skeletal muscles. These three criteria establish primary myoadenylate deaminase deficiency as a separate primary metabolic muscle disease which merits differential diagnostic consideration when patients complain of muscle weakness and cramps.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01711958
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  • 2
    Electronic Resource
    Electronic Resource
    Assessment of myocardial metabolism by PET —a sophisticated dream or clinical reality? (1986)
    Springer
    European journal of nuclear medicine 12 (1986), S. S70 
    Details
    ISSN: 1619-7089
    Keywords: Positron emission tomography ; Biochemistry
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00258111
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  • 3
    Electronic Resource
    Electronic Resource
    Intrinsic actions of the benzodiazepine receptor antagonist Ro 15-1788 (1986)
    Springer
    Psychopharmacology 88 (1986), S. 1-11 
    Details
    ISSN: 1432-2072
    Keywords: Ro 15-1788 ; Benzodiazepine antagonist ; Behaviour ; Electrophysiology ; Biochemistry ; Neurology
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Abstract The imidazodiazepine Ro 15-1788 is a benzodiazepine receptor antagonist that was initially reported to be lacking in intrinsic activity in a variety of test situations in which benzodiazepine-like effects can be identified. However, many recent studies have shown that this compound does indeed have intrinsic activity in a variety of behavioural, neurological, electrophysiological and biochemical preparations in both animals and man. The purpose of the present review is firstly to describe these intrinsic actions, and secondly to consider to what extent these intrinsic actions of Ro 15-1788 have implications for current concepts of the functioning of the benzodiazepine receptor.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00310505
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  • 4
    Electronic Resource
    Electronic Resource
    The beta-adrenoceptor-adenylate cyclase complex (1986)
    Springer
    Pharmacy world & science 8 (1986), S. 209-222 
    Details
    ISSN: 1573-739X
    Keywords: Biochemistry ; Pharmacology ; Receptors, adrenergic, beta ; Review
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract Developments in the receptor concept have greatly influenced our current knowledge of the beta-adrenoceptor. The triad of pharmacology, organic chemistry and studies in structure-activity relationships is discussed along historical lines, as it has been and still is an impetus for progress in the biochemistry of ligand-receptor interactions. With respect to the beta-adrenoceptor complex these advances which have led to a model in which three protein structures are functionally interacting within the frame of the cell wall: the beta-adrenoceptor, the regulatory guanine nucleotide binding protein, and the enzyme adenylate cyclase, are reviewed.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01957781
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  • 5
    Electronic Resource
    Electronic Resource
    Interaction energy studies of pyrrolopyrimidine nucleoside antibiotics: Sangivamycin (1986)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 7 (1986), S. 30-34 
    Details
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: Interaction energy calculations have been employed to study the biological activity of sangivamycin. The interaction energy values and the site of association of the analog have been compared with those for the nucleic acid bases. A comparative estimation of the results with those of other pyrrolopyrimidine nucleosides (Tubercidin and Toyocamycin) has been made. These studies suggest that the activity of pyrrolopyrimidine analogs is of the following order Toyocamycin 〉 Tubercidin 〉 Sangivamycin which is in general agreement with the experimental results.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540070105
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  • 6
    Electronic Resource
    Electronic Resource
    The effects of vinylic and allylic fluorine substitution in iso-butyleneThis work was performed under the auspices of the U.S. Department of Energy. (1986)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 7 (1986), S. 1-12 
    Details
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: Molecular orbital calculations using the 3-21G basis set have been performed for iso-butylene (IB; 2-methyl-1-propene), difluoro-iso-butylene (DFIB; 1,1-difluoro-2-methyl-1-propene), hexafluoro-iso-butylene (HFIB; 3,3,3-trifluoro-2-(trifluoromethyl)-1-propene), and perfluoro-iso-butylene (PFIB; 1,1,3,3,3-pentafluoro-2-(trifluoromethyl)-1-propene). The effects of fluorine substitution were studied by comparison of several calculated quantities of the fluorinated compounds with those of IB. Through an analysis of the computed electron density distributions, it is suggested that a vinylic fluorine acts as a π acceptor, by electron transfer into the C—F bond, and a π repeller, by polarization of the adjacent π electrons. An allylic fluorine acts as a π attractor through electrostatic effects, although in HFIB a minor contribution from hyperconjugation was evident. Finally, electrostatic potentials for the molecules were calculated. These show that fluorine substitution has large effects on the electrostatic potential associated with the π electrons. These effects change the sign of the calculated electrostatic potential in the plane containing the π bond to such an extent that PFIB is quite susceptible to nucleophilic attack.
    Additional Material: 8 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540070102
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  • 7
    Electronic Resource
    Electronic Resource
    Interaction energy studies of pyrrolopyrimidine nucleoside antibiotics: Tubercidin (1986)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 7 (1986), S. 20-29 
    Details
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: On the basis of intermolecular interaction energy studies, the possibility of incorporation of a pyrrolopyrimidine nucleoside analog has been examined. Both stacking as well as in-plane (hydrogen bonding) interactions have been considered for computing the association energy of analogous base (tubercidin) with nucleic acid bases and base pairs. The molecular charge distribution has been computed by CNDO/2 method while the interaction energy has been computed using second-order perturbation theory. The energy values and the sites of association of the tubercidin base in the complex formation, obtained from the minimum energy configurations, have been compared with the corresponding energy values as well as the sites of association of nucleic acid bases in the transcription process. The theoretical results thus obtained have been discussed in the light of a model developed earlier, and an attempt has been made to correlate the results with the observed biological activity of tubercidin.
    Additional Material: 6 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540070104
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  • 8
    Electronic Resource
    Electronic Resource
    Molecular associations: Values of the expansion parameters for new classes of atoms (1986)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 7 (1986), S. 55-57 
    Details
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: Expansion parameters, for use in a 1/R expansion developed at this laboratory for the study of molecular interactions, have been determined for new classes of atoms. Test calculations with these new parameters have yielded very satisfactory results for the glycine zwitterion, in dimer form and solvated, confirming the goodness of the parameters and the appropriateness of the formulation.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540070107
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  • 9
    Electronic Resource
    Electronic Resource
    Spatial geometric arrangements of disulfide-crosslinked loops in proteins (1986)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 7 (1986), S. 67-88 
    Details
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: The classification of patterns of the three-dimensional folding of a covalently crosslinked polypeptide chain can be used to introduce long-range interactions into the theoretical search for the native conformation of a protein. This classification into Spatial Geometric Arrangements of Loops (SGAL) had been proposed earlier (H. Meirovitch and H. A. Scheraga, Macromolecules 14, 1250, 1981). It is based on the subdivision of the protein molecule into closed loops, defined by covalent crosslinks (such as disulfide bonds). Various SGAL classes correspond to the presence or absence of mutual penetration of loops, called entanglements or thrustings. A systematic and objective method is developed here to enumerate all theoretically possible SGAL's for a protein, based only on its covalent structure, i.e., the pattern of disulfide bonds or other crosslinks, regardless of whether the three-dimensional structure is known or unknown. This information can be of use in structural predictions of folding patterns. Using a modification of the method, it is also possible to determine the SGAL class to which a protein of known structure belongs. Out of 18 proteins with known three-dimensional structure and containing more than two disulfide bonds, five have a native structure with at least one entanglement or thrusting. Thus, threaded SGAL's represent a significant structural feature of native proteins. All five involve neighboring loops in the sequences. Their presence in a protein can suggest restrictions on the possible ways of folding the protein.
    Additional Material: 19 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540070109
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  • 10
    Electronic Resource
    Electronic Resource
    Mindo/3 and mndo calculations of closed- and open-shell cations containing C, H, N, and O (1986)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 7 (1986), S. 93-104 
    Details
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: Heats of formation of 119 closed- and open-shell carbocations calculated by the semiempirical quantum chemical methods MINDO/3 and MNDO are reported and compared with experimental data. With proper consideration of failures in specific areas, both methods can be used for the thermodynamics of carbocations containing C, H, N, and O. MINDO/3 predicts unrealistic values for nitrogen containing cations with nitrogen multiple bonds and is not suited for closed-shell cations containing oxygen. Saturated acyclic hydrocarbon radical cations often are computed with abnormally long CC bonds by MNDO. Otherwise, the standard deviation of the two methods is not very different, being in the range of ±13 kcal/mol. MINDO/3 tends to overestimate the cation stabilities, whereas MNDO calculates cations usually too high in energy. Some of the errors which were found in the calculations of the ions are related to the computed values for the parent neutral structures, but others are not.
    Additional Material: 3 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540070202
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  • 11
    Electronic Resource
    Electronic Resource
    Vectorizing a general purpose molecular dynamics simulation program (1986)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 7 (1986), S. 58-66 
    Details
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: A molecular dynamics program for arbitrary molecular mixtures is presented. All intramolecular degrees of freedom are treated explicitly, which means that the program is based on central forces only. A double time step technique has been devised in order to separate rapidly varying, covalent forces from slowly varying ones. Typically, the ratio between the different time steps is about 10, with only a minor computational effort spent in the evaluation of the covalent forces. The program source code is arranged so as to obtain maximal efficiency on a vector processor, while still being portable. On a Cray 1A, a typical simulation of an ion-chelate in aqueous solution with 984 atoms requires a total of 29 μs/interaction with a spherical cutoff distance of 10Å.
    Additional Material: 6 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540070108
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  • 12
    Electronic Resource
    Electronic Resource
    Masthead (1986)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 7 (1986) 
    Details
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540070201
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  • 13
    Electronic Resource
    Electronic Resource
    An improved set of mndo parameters for sulfur (1986)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 7 (1986), S. 140-143 
    Details
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: The MNDO parameters for sulfur have been reoptimized. Calculations for a number of sulfur compounds indicate a very significant improvement. Inclusion of d AOs failed to correct the errors for compounds of sulfur in its higher valence states. Since d AOs are not included, the calculations are still confined to compounds of divalent sulfur.
    Additional Material: 4 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540070206
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  • 14
    Electronic Resource
    Electronic Resource
    The computed force constants and vibrational spectra of toluene (1986)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 7 (1986), S. 158-164 
    Details
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: The complete harmonic force field and dipole moment derivatives have been computed for toluene at the Hartree-Fock level using a 4-21G basis set. The six scale factors optimized for benzene were used to scale the computed harmonic force constants of toluene. The vibrational frequencies of toluene computed from this scaled quantum mechanical force field are quite good. After a correction was made to two previously proposed spectral assignments, the mean deviation from the experimental frequencies is only 7.8 cm-1 except for the frequencies related to the methyl group. Five more scale factors for the vibrational modes of the methyl group were reoptimized. The final comparison showed an overall mean deviation of 7.5 cm-1 between the theoretical spectrum and the experimental spectrum. Computed intensities are qualitatively in agreement with experiments. They are highly useful in the investigation of questionable assignments.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540070209
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  • 15
    Electronic Resource
    Electronic Resource
    Spatially constrained minimization of macromoleculesSupported in part by grants from the national science foundation and the national institutes of health. (1986)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 7 (1986), S. 165-175 
    Details
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: A structural minimization procedure which converges rapidly and restricts the atomic shifts is outlined. It is implemented by adding a harmonic penalty term for the displacements of atomic positions and resetting the reference coordinates with respect to which the constraints are computed during the minimization. The resetting serves to reduce the constraint energy of the minimized structure to negligible levels.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540070210
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  • 16
    Electronic Resource
    Electronic Resource
    Conformational study of the trinucleotide CpGpCp-pentapeptide Gly5 complex: The important role of bridging water in the complex formation (1986)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 7 (1986), S. 189-200 
    Details
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: Conformational changes in the RNA-protein interaction were studied by calculating the intramolecular interaction energy of a model complex with the use of potential functions. The model complex has hydrogen-bonded water molecules bridging polypeptide NH groups to 2'-hydroxyl groups and sugar ring oxygen atoms. Since the sugar ring is constrained by the bridging water, preliminary calculations with the model compounds, the sugar ring, mononucleoside diphosphates, pCp and pGp, were carried out, and the flexibility and energetics of the sugar ring were compared with the previous results of DNA. The shift of the phase angle of the sugar ring occurred in the complex formation because of the hydrogen bond through the bridging water and the flexibility of the sugar ring. The free energy difference at 298 K is about -74.0 kcal/mol which was obtained from the intramolecular interaction energy difference of -67.5 kcal/mol by adding the conformational entropy change of 21.9 e.u., which in turn was calculated from the evaluation of the determinant of the matrix containing variances and covariances of the internal coordinates.
    Additional Material: 10 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540070212
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  • 17
    Electronic Resource
    Electronic Resource
    A minimal multiconfigurational technique (1986)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 7 (1986), S. 201-207 
    Details
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: A direct minimization method previously presented by the authors is applied here to biconfigurational wave functions. A very moderate increasing in the time by iteration with respect to the one-determinant calculation and good convergence properties have been found. So qualitatively correct studies on singlet systems with strong biradical character can be performed with a cost similar to that required by Hartree-Fock calculations.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540070213
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  • 18
    Electronic Resource
    Electronic Resource
    Erratum (1986)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 7 (1986), S. 253-253 
    Details
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540070217
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  • 19
    Electronic Resource
    Electronic Resource
    Preliminary announcement: 6th International Congress on Quantum Chemistry (1986)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 7 (1986), S. 254-254 
    Details
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540070218
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  • 20
    Electronic Resource
    Electronic Resource
    Vectorization of a classical trajectory code on a floating point systems, Inc. Model 164 attached processorWork performed under the auspices of the Office of Basic Energy Sciences, Division of Chemical Sciences, U.S. Department of Energy, under contract W-31-109-Eng-38. (1986)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 7 (1986), S. 219-229 
    Details
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: A triatomic classical trajectory code has been modified by extensive vectorization of the algorithms to achieve much improved performance on an FPS 164 attached processor. Extensive timings on both the FPS 164 and a VAX 11/780 with floating point accelerator are presented as a function of the number of trajectories simultaneously run. The timing tests involve a potential energy surface of the LEPS variety and trajectories with 1000 time steps. The results indicate that vectorization results in timing improvements on both the VAX and the FPS. For larger numbers of trajectories run simultaneously, up to a factor of 25 improvement in speed occurs between VAX and FPS vectorized code.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540070215
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  • 21
    Electronic Resource
    Electronic Resource
    An all atom force field for simulations of proteins and nucleic acids (1986)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 7 (1986), S. 230-252 
    Details
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: We present an all atom potential energy function for the simulation of proteins and nucleic acids. This work is an extension of the CH united atom function recently presented by S.J. Weiner et al. J. Amer. Chem. Soc., 106, 765 (1984). The parameters of our function are based on calculations on ethane, propane, n-butane, dimethyl ether, methyl ethyl ether, tetrahydrofuran, imidazole, indole, deoxyadenosine, base paired dinucleoside phosphates, adenine, guanine, uracil, cytosine, thymine, insulin, and myoglobin. We have also used these parameters to carry out the first general vibrational analysis of all five nucleic acid bases with a molecular mechanics potential approach.
    Additional Material: 6 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540070216
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  • 22
    Electronic Resource
    Electronic Resource
    Masthead (1986)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 7 (1986) 
    Details
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540070301
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  • 23
    Electronic Resource
    Electronic Resource
    Gas-phase nitrosation of benzene: Theoretical investigationsDedicated in honor of Prof. J. A. Pople  -  whose approach to science influenced me greatly  -  on the occasion of his sixtieth birthday year. (1986)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 7 (1986), S. 265-273 
    Details
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: The structures and energetics involved in the nitrosation of benzene are explored by means of ab initio molecular orbital computations. The effects of polarization functions and electron correlation are included in these calculations. Good agreement is obtained in cases where experimental energies are available. The nitrosation of ethylene is considered as a model system to simulate the behavior of the larger nitrosyl cation (NO)+/benzene system. Detailed comparison reveals that careful use of such model systems can yield useful information.
    Additional Material: 4 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540070304
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  • 24
    Electronic Resource
    Electronic Resource
    Theoretical studies of O2-:(H2O)n clustersIt is a pleasure to dedicate this article to John Pople on the occasion of his 60th birthday and to thank him for his many contributions to theoretical chemistry. (1986)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 7 (1986), S. 294-305 
    Details
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: The interaction of superoxide ion O2- with up to four water molecules [O2-: (H2O)n, n = 1, 2, 4] has been investigated using ab initio molecular orbital theory. The binding energy of O2-: H2O is calculated to be -20.6 kcal/mol in good agreement with gas phase experimental data. At the MP3/6-31G* level the O2-:H2O complex has a C2v structure with a double (cyclic) hydrogen bond between O2- and H2O. A Cs structure with a single hydrogen bond is only 0.7 kcal/mol less stable. Interaction of H2O with the doubly occupied π* orbital of O2- is preferred slightly over interaction with the singly occupied π* orbital. Natural bond orbital analysis suggests that both electrostatic and charge transfer interactions are important in anionic complexes. The charge transfer occurs predominantly in the O2- → H2O direction and is important in determining the relative stabilities of the different structures and states. Singly and doubly hydrogen-bonded structures for the O2-: (H2O)2 and O2-: (H2O)4 clusters were found to be similar in stability and the increase in binding of the cluster becomes smaller as each additional water molecule is added to the cluster.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540070307
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  • 25
    Electronic Resource
    Electronic Resource
    Ab Initio Molecular Orbital Theory by W. J. Hehre, L. Radom, P. v. R. Schleyer, and J. A. Pople, John Wiley, New York, 548pp. Price: $79.95 (1986) (1986)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 7 (1986), S. 379-379 
    Details
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540070314
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  • 26
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    Electronic Resource
    Offcenter Molecular Charge Distribution Corrections to Born Equation Electrostatic Solvation EnergiesResearch carried out at Brookhaven National Laboratory under contract DE-AC02-76CH00016 with the U.S. Department of Energy and supported by its Division of Chemical Sciences, Office of Basic Energy Sciences. (1986)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 7 (1986), S. 648-656 
    Details
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: Use of simple model charge distributions and classical multipolar dielectric theory has allowed investigation of the corrections appropriate to the Born equation for structured ion solutes. Among the results obtained for centrosymmetric charge distributions, but presumably of general consequence, are the demonstration of nonlinear dependence and great sensitivity of polarization to charge-cavity boundary proximity, rapid falloff of effects upon continued subdivision of charge, and the significance of solvation energy differences for 2- and 3-dimensional charge distributions. That 50% or greater corrections to the Born energy may readily be obtained in real ion systems, and the lack of sensitivity of such corrections to the dielectric of the medium for ε 〉 10 are also results of general interest. Analytical approximations for the electrostatic work equations appropriate to high dielectric solvation are included, and how uncertainties in charge magnitude and position for real ions might affect the analysis are also briefly considered.
    Additional Material: 7 Ill.
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    URL: http://dx.doi.org/10.1002/jcc.540070507
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  • 27
    Electronic Resource
    Electronic Resource
    Molecular orbital theory of the properties of inorganic and organometallic compounds 4. Extended basis sets for third-and fourth-row, main-group elementsDedicated to john pople on the occasion of his 60th birthday. (1986)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 7 (1986), S. 359-378 
    Details
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: Two new series of efficient basis sets for third- and fourth-row, main-group elements have been developed. Split-valence 3-21G basis sets have been formulated from the minimal expansions by Huzinaga, in which each atomic orbital has been represented by a sum of three Gaussians. The original expansions for s- and p-type orbitals (except those for 1s) have been replaced by new combinations in which the two sets of orbitals (of the same n quantum number) share Gaussian exponents. The Huzinaga expansions for 1s, 3d and 4d (fourth-row elements only) have been employed without further alteration. The valence atomic functions 4s, 4p for third-row elements; 5s, 5p for fourth-row elements have been split into two and one Gaussian parts. Supplemented 3-21G(*) representations have been formed from the 3-21G basis sets by the addition of a set of single d-type Gaussian functions.The performance of 3-21G and 3-21G(*) basis sets is examined with regard to the calculation of equilibrium geometries, normal mode vibrational frequencies, reaction energies, and electric dipole moments involving a variety of normal and hypervalent compounds containing third- and fourth-row, main-group elements. The supplementary functions incorporated into the 3-21G(*) basis sets are generally found to be important, especially for the proper description of equilibrium bond lengths and electric dipole moments. 3-21G(*) representations are recommended for general use in lieu of the unsupplemented 3-21G basis sets.
    Additional Material: 12 Tab.
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    URL: http://dx.doi.org/10.1002/jcc.540070313
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  • 28
    Electronic Resource
    Electronic Resource
    Masthead (1986)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 7 (1986) 
    Details
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540070401
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  • 29
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    Electronic Resource
    MINDO/3 Study of the Rearrangement of 1-Methylcyclohexyl Cation to 1,2-Dimethylcyclopentyl Cation (1986)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 7 (1986), S. 417-427 
    Details
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: The rearrangement of the 1-methylcyclohexyl cation to the 1,2-dimethylcyclopentyl cation has been studied by MINDO/3 calculations, as an application of the branching mechanism model for cycloalkanes. Possible intermediates and transition states have been characterized by diagonalization of their Hessian matrixes. Two nonequivalent pathways, α and β scissions, are relatively close in energy. The calculated transition states are almost equivalent in energy to those found for cyclohexyl cation. Hence, the energy barriers are higher for the rearrangement of the 1-methyl than for cyclohexyl cation, because the former is less stable than the latter.
    Additional Material: 11 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540070405
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  • 30
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    Electronic Resource
    Transfer-Matrix Method for Subgraph Enumeration: Applications to Polypyrene FusenesResearch supported by the Robert A. Welch Foundation of Houston, Texas. (1986)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 7 (1986), S. 443-456 
    Details
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: A frequently encountered problem in chemical applications is that of a weighted enumeration (or summation over) a class of extended subgraphs of a given system graph, which might represent a chemical structure. Some aspects of a powerful transfer-matrix method are described for treating such graphtheoretic weighted enumeration problems. This method is seen to be particularly amenable for system graphs which are long in one direction and narrow in transverse directions. When the system graph is uniform (i.e., translationally symmetric) along one extended direction, asymptotic results can be readily extracted.A second point of emphasis here is that the weighted enumeration problems of the type studied here naturally arise in computing matrix elements over cluster expanded wave functions, though most applications so far framed in the literature differ from this. Size consistency and size-extensivity aspects of this application are noted in terms of the transfer-matrix approach.Polypyrene fusene strips of varying lengths are considered as applications of the transfer-matrix methods for two weighted enumeration problems. Different graph-theoretic problems are noted to arise for low-order cluster expanded wave functions, such as in fact occur in both the Herndon-Simpson and the Pauling-Wheland resonance theories. For higher-order wave function ansätze the graph-theoretic problems would simply have more complicated weights and transfer matrices, which for the present examples are very small (i.e., 2 by 2 and 3 by 3).
    Additional Material: 12 Ill.
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    URL: http://dx.doi.org/10.1002/jcc.540070407
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  • 31
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    Electronic Resource
    On the Use of Constraints in Molecular Mechanics. Rigid Group Refinement (1986)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 7 (1986), S. 476-481 
    Details
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: It is shown how the refinement of groups of atoms as rigid entities can be implemented in a molecular mechanics program. The method is worked out for the Newton-Raphson scheme and eventually combined with other constraints, including the Eckart conditions. An example is also given.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540070410
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  • 32
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    Electronic Resource
    Improving the flexible molecular fitting technique using distance matrices (1986)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 7 (1986), S. 739-744 
    Details
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: A new program for the molecular superposition of flexible molecules, IFMFIT (Improved or Interactive Flexible Molecular Fit), is presented. The essential new feature involves a complete revision of the representation of molecular structures making use of the briefly discussed Distance Matrix algorithm. A comparison is given between the input mode required by the original FMFIT program and that of our version as exemplified by the superposition of (R)-chrysanthemic acid and (S)-3-methyl-2-(parachlorophenyl)-butyric acid. This example demonstrates the superiority and the user-interactive character made possible by our IFMFIT version.
    Additional Material: 5 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540070606
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  • 33
    Electronic Resource
    Electronic Resource
    Structural features of organic anions: 7-Norbornadienyllithium (1986)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 7 (1986), S. 745-755 
    Details
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: The structure of 7-norbornadienyllithium, a homoantiaromatic carbanion, is investigated with the semiempirical MNDO molecular orbital method. Alkene out-of-plane bendings persist even when the metal is fully solvated. The structural integrity of the monomer is retained in the dimer and solvated dimer; previously proposed dimers are inconsistent with lithium bonding and are not minimum energy structures on the MNDO hypersurface.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540070607
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  • 34
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    Electronic Resource
    Physical chemistry on a microcomputer, by J.H. Noggle, Little, Brown and Co., Boston, 239 pp. price: $12.95 (1985) (1986)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 7 (1986), S. 761-761 
    Details
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540070609
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  • 35
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    Atomic Physicochemical Parameters for Three-Dimensional Structure-Directed Quantitative Structure-Activity Relationships I. Partition Coefficients as a Measure of Hydrophobicity (1986)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 7 (1986), S. 565-577 
    Details
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: Earlier we showed (A. K. Ghose and G. M. Crippen, J. Med. Chem., 28, 333, 1985) the necessity of atomic physicochemical parameters in three-dimensional receptor mapping. Here we derive more refined and widely applicable hydrophobicity parameters. Carbon, hydrogen, oxygen, nitrogen, sulfur, and halogens are classified into 110 atom types. Among these, the hydrophobic contributions of 90 atom types have been evaluated from the log P(water-octanol) values of 494 molecules, using the additive model and leastsquares technique. It gave a standard deviation of 0.347, a correlation coefficient of 0.962, and an explained variance of 0.908. These atomic values were used to predict the log P values of 69 compounds. The predicted values showed a standard deviation of 0.404 and a correlation coefficient of 0.896. This work has been compared with more conventional approaches.
    Additional Material: 7 Tab.
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    URL: http://dx.doi.org/10.1002/jcc.540070419
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  • 36
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    Electronic Resource
    Empirical energy functions for energy minimization and dynamics of nucleic acidsSupported in part by a grant from the national institutes of health. (1986)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 7 (1986), S. 591-616 
    Details
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: An improved empirical energy function for energy minimization and dynamics calculations of nucleic acids is developed and evaluated by an examination of its representation of both static and dynamic properties of model systems. Among the properties studied and used for parameter optimization are base pairing interactions, sugar and phosphate energy surfaces, small crystal heats of sublimation, base, phosphate and sugar analogue vibration spectra, and the overall behavior of a DNA hexamer duplex in vacuum molecular dynamics simulations. The results obtained are compared with those from two other energy functions that have been used recently for nucleic acids. Parameters for two energy functions are given; one includes heavy atoms and only polar hydrogens and the other includes all atoms.
    Additional Material: 12 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540070502
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  • 37
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    Electronic Resource
    Nonempirical Atom-Atom Potentials for Main Components of Intermolecular Interaction Energy (1986)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 7 (1986), S. 693-700 
    Details
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: Atom-atom potentials representing separate contributions to the nonempirical interaction energy have been derived in the SCF decomposition scheme corrected for basis set superposition error by the counterpoise method. The nontransferable long-range electrostatic multipole and classical induction terms have been evaluated directly from cumulative atomic multipole expansions, whereas the short-range exchange, charge-transfer, and electrostatic penetration contributions have been represented by simplified potentials of the form (β + δR-1) exp(-δR) fitted to the corresponding ab initio results for 336 dimer configurations formed by HF, H2O, NH3, CH4, CO, and CO2. The dominant anisotropic character of electrostatic multipole atom-atom potentials and much more isotropic nature of the potentials representing short-range terms is illustrated in the Appendix for head-on interactions in CO ‥ OC and HF ‥ FH dimers.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540070511
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  • 38
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    Electronic Resource
    Computer aided chemical thermodynamics of gases and liquids (theory, models and programs), by Paul Benedek and Ference Olti, John Wiley, New York, approx. 700 pp., $85.00 (1985) (1986)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 7 (1986), S. 762-763 
    Details
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540070611
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  • 39
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    Electronic Resource
    On calculations of intermolecular potentials (1986)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 7 (1986), S. 731-738 
    Details
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: Ab initio MO calculations of intermolecular potentials using conventional Gaussian basis set have a tendency to over emphasize binding due to underestimation of exchange repulsion. A modified semi-empirical method has been suggested and results are found to be reliable at medium- and long-range separation.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540070605
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  • 40
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    Electronic Resource
    Matrix elements for anharmonic potentials: Application to I2 morse oscillator (1986)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 7 (1986), S. 208-212 
    Details
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: Many authors have contributed expressions for obtaining analytical matrix elements for Morse oscillators. In this work, we discuss the advantages of using these expressions. At the same time, we propose a full numerical method to calculate these matrix elements and we compare, for the I2 system, the different results given by Gallas, Vasan, and Cross, and the variational method.
    Additional Material: 3 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540070214
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  • 41
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    Dedication (1986)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 7 (1986), S. 257-258 
    Details
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540070302
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  • 42
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    Reactions involving CO2, H2O, and NH3: The formation of (i) carbamic acid, (ii) urea, and (iii) carbonic acid (1986)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 7 (1986), S. 283-293 
    Details
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: A complete understanding of the synthesis of urea, (NH2)2CO, from NH3, CO2, and H2O remains an unsolved problem. It is considered that the formation of the intermediate ammonium carbamate (or the equivalent carbamic acid) takes place through the interaction of neutral species, and that this part of the synthesis is open to ab initio computations. Such calculations are reported on the formation of carbamic acid from NH3, CO2, and H2O. We have also investigated the formation of carbonic acid from CO2 and H2O showing that the six-membered ring transition state is non-planar, in contradiction with earlier reported calculations.
    Additional Material: 13 Ill.
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    URL: http://dx.doi.org/10.1002/jcc.540070306
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    An unconventional scf method for calculations on large moleculesThis paper is dedicated to Prof. John A. Pople on the occasion of his sixtieth birthday. Over the years, we have benefitted significantly from his excellent contributions to Quantum Chemistry and his pragmatic way of solving quantum chemical problems. (1986)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 7 (1986), S. 274-282 
    Details
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: An unconventional SCF method for calculations on large molecules with more than 100 basis functions is described. Storage problems which arise in conventional SCF schemes when storing more than 107 integrals are avoided by repeated calculation of integrals. The resulting increase in computational times is kept at a reasonable level by (a) improving the initial guess, (b) accelerating convergence, (c) employing a recursive construction of the Fock matrix, and (d) eliminating insignificant integrals from the calculation by a density-weighted cutoff criterion. Sample calculations show that, compared with conventional SCF calculations, computational times increase by 25%-75% depending on the basis set and the shape of the molecule.
    Additional Material: 4 Ill.
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    URL: http://dx.doi.org/10.1002/jcc.540070305
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    Ab initio determination of the proton affinities of small neutral and anionic moleculesThis work is dedicated to Professor John Pople in honor of his contributions to computational chemistry and his 60th birthday. (1986)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 7 (1986), S. 321-333 
    Details
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: The proton affinity of a molecule in the gas phase is a fundamental measure of its basicity and is the factor controlling the course of many ion-molecule reactions. In this article, ab initio molecular orbital theory at the MP4/6-311 ++ G(3df, 3pd) level of theory is demonstrated to predict proton affinities (PA's) for small neutral and anionic bases to within 2 kcal mol-1. Furthermore, the errors are random, indicating that there are likely no systematic errors in either the experimental or theoretical PA's. Also, this level of theory is used to calibrate less sophisticated theoretical models which are suitable for larger molecules; the MP4/6-311 ++ G(2d, 2p) and MP2/6-311 ++ G(d, p) theoretical models should be particularly useful. A procedure for predicting the vibrational frequencies for anions is proposed and applied to CH3-, NH2-, OH-, and CN-.
    Additional Material: 8 Tab.
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    URL: http://dx.doi.org/10.1002/jcc.540070309
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  • 45
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    Ab initio studies of H2PXYH molecules (X, Y = O, S) (1986)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 7 (1986), S. 306-320 
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    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: Ab initio molecular orbital theory is applied to the study of P—O and P—S bonding in the hypervalent phosphinic (H2POOH), phosphinothioic (H2POSH), and phosphinodithioic (H2PSSH) acid molecules. Intramolecular proton exchange reactions are followed using the intrinsic reaction coordinate and Self-Consistent-Field energy localized orbitals. The P—O and PS bonds are characterized via force constants, phosphorus d orbital populations, and localized orbitals and are best described as either normal single bonds or dative bonds augmented by π back donation from the oxygen or sulfur lone pairs. The anions of these acids are also investigated, and they are found to contain only dative bonds to sulfur and oxygen.
    Additional Material: 7 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540070308
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  • 46
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    Conformational stability and flexibility of the ala dipeptide in free space and water: Monte Carlo computer simulation studiesDedicated to Professor J. A. Pople on the occasion of his 60th birthday. (1986)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 7 (1986), S. 345-348 
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    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: Monte Carlo determinations of the intramolecular thermodynamics of the Ala dipeptide in the C7, C5, αR, and PII conformations are reported. The calculations are carried out in the quasiharmonic approximation, with intramolecular entropies determined from the covariance matrix of the atomic displacements. The free energy of transition from C7 to C5, αR, and PII are found to be endergonic and dominated by the intrinsic energy of disrupting the intramolecular hydrogen bond in the C7 conformation. These results are combined with previous estimates of the free energy of hydration of the Ala dipeptide in water computed from liquid state Monte Carlo simulations using the probability ratio method. The net free energy of C7, αR, and PII are found to be similar, and it is thus reasonable to expect that all three forms are thermally populated at ambient temperature. The intermolecular carbonyl-water hydrogen bond in C5, αR, and PII competes successfully with the intramolecular N—H…O—C interaction in C7.
    Additional Material: 1 Ill.
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    URL: http://dx.doi.org/10.1002/jcc.540070311
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    The Remarkable Structure of Lithium Cyanide/Isocyanide (1986)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 7 (1986), S. 666-672 
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    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: Electron correlation corrections have a considerable influence on the relative stabilities of lithium isocyanide (1), lithium cyanide (2), and the bridged form, 3. While Hartree-Fock theory finds 1 to be most stable and 3 not to be a minimum, MP2/6-31G* optimization indicates 3 to be the global minimum. At higher levels employing full fourth-order Møller-Plesset theory and a quadruply split valence and polarized basis set (MP4STDQ/6-311+G*), 2 is only about 2 kcal/mol less stable than 1 and 3, which are indicated to have nearly the same energy. LiNC thus is similar to C(Na)N and C(K)N, both of which are known to prefer T-shaped (bridged) structures in the gas phase. However, to an even greater extent than formerly realized, rotation of the lithium cation around the cyanide anion nucleus should be practically free. ΔHf298O (LiCN) = 32.8 kcal/mol is estimated from the calculated lithium cation affinity of 151.2 kcal/mol. In addition, we find at the MP4SDTQ/6-31+G*//MP2/6-31G* level that the bridged form of NaCN is favored by 2-3 kcal/mol over the corresponding linear forms, which have nearly the same energy.
    Additional Material: 6 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540070509
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  • 48
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    Transport Properties of Macromolecules by Brownian Dynamics Simulation: Vectorization of Brownian Dynamics on the Cyber-205 (1986)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 7 (1986), S. 457-463 
    Details
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: Time consuming portions in the computation of transport properties of rigid and flexible molecules are the evaluation of subunit hydrodynamic interaction tensors Q and σ, and the procedure for satisfying subunit-subunit distance constraints. Vector algorithms to speed up these parts of the computation are given. Using these algorithms, a vector version of the Ermak-McCammon Brownian dynamics code has been developed on a Cyber-205. To demonstrate the order of speedups that can be achieved, the code was tested on a rigid “trimer” system comprising 24 spherical subunits with a fixed geometry. A speedup of about 14 times for the whole program, and of 45, 6, and 18 times for the computation of Q, σ, and for the procedure to enforce the constraints, respectively, were obtained.
    Additional Material: 2 Ill.
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    URL: http://dx.doi.org/10.1002/jcc.540070408
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  • 49
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    Conformational Dynamics of 9,9-Dimethyl-1,5-Dihetero-Spiro [5.5] Undecanes by Molecular Mechanics Calculations: A Three-Dimensional Topological Approach (1986)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 7 (1986), S. 482-493 
    Details
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: The dynamic behavior of 9,9-dimethyl-1,5-dihetero-spiro [5.5] undecanes is investigated by molecular mechanics calculations. A topological approach is taken which leads to a model consistent with the available NMR data. A three-dimensional representation of the conformational potential energy surface is given.
    Additional Material: 6 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540070411
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  • 50
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    Optimization of the Generalized Valence Bond Method for Vector ProcessorsWork performed under the auspices of the Office of Basic Energy Sciences, Division of Chemical Sciences, U. S. Department of Energy, under Contract W-31-109-Eng-38. (1986)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 7 (1986), S. 500-512 
    Details
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: The Generalized Valence Bond [GVB(pp)] multiconfiguration self-consistent field wave function optimization program has undergone substantial revision in migration from serial scalar computers (like IBM and VAX) to the FPS-164, a minisupercomputer. Many of the code optimization strategies applied to the GVB program are portable and applicable to a wide range of scientific application codes. In benchmark calculations, the optimized FPS-164 program, GVB164, is 6.5 times faster than the initial FPS-164 implementation, both programs storing the two-electron integral list on disk. GVB164 runs 30 times faster in wall time (limited by the FPS-164 disk access speed) than a reference version of GVB2P5 on the VAX 11/780. The performance of GVB164 nearly doubles again when all of the two-electron integrals can be stored in main memory.
    Additional Material: 3 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540070413
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    On the Enumeration of 2-Factors of Polyhexes (1986)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 7 (1986), S. 547-564 
    Details
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: An algorithm is developed for enumerating all 2-factors of polyhexes. Some properties of 2-factors of polyhexes are discussed.
    Additional Material: 6 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540070418
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    Masthead (1986)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 7 (1986) 
    Details
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540070501
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    Rapid Location of the Preferred Interaction Sites between Small Polar Molecules and Macromolecules. I. Binding of Water to the Component Units of Nucleic AcidsIn part, this work was carried out at the Institut de Biologie Physico-Chimique, Laboratoire de Biochimie Théorique, associé au Centre National de la Recherche Scientifique, 13, rue Pierre et Marie Curie, 75005, Paris, France. (1986)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 7 (1986), S. 617-628 
    Details
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: An approximate procedure for the rapid detection of favored sites for the location of bound water on macromolecules has been developed with the aid of accurate electrostatic energy calculations. The method also enables us to picture the lability of the bound water molecules around the substrate. As an application the method has been used to study the interaction surface between nucleic acid components and a water molecule.
    Additional Material: 7 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540070503
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  • 54
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    Rapid Location of the Preferred Interaction Sites between Small Polar Molecules and Macromolecules. II. Binding of Water to a Model Segment of B-DNAIn part this work was carried out at the Institut de Biologie Physico-Chimique, Laboratoire de Biochimie Théorique, associé au Centre National de la Recherche Scientifique, 13, Rue Pierre et Marie Curie, 75005, Paris, France. (1986)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 7 (1986), S. 629-639 
    Details
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: The procedure developed in Part I of this series is applied to the homopolymeric sequences poly(dA) · poly(dT) and poly(dG) · poly(dC) on the double helical structure of B-DNA. Some aspects of the base sequence influence on the polymer's attraction for water molecule are described. The results are used to discuss the general hydration features of those systems in relation to recent experimental studies of DNA single crystals.
    Additional Material: 10 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540070504
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  • 55
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    World Congress of Theoretical Organic Chemists (1986)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 7 (1986), S. 255-255 
    Details
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540070219
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    Basis set and correlation effects on computed lithium ion affinities of some oxygen and nitrogen basesTo John A. Pople, in appreciation for the opportunities of studying with him. Paraphrasing Newton, what I have seen, I have seen because I have stood on the shoulders of a Giant. (1986)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 7 (1986), S. 259-264 
    Details
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: Basis set expansion and correlation effects on computed lithium cation affinities have been evaluated for the oxygen and nitrogen bases CH3OH, H2CO, CO, CH3NH2, CH2NH, and HCN. The presence of diffuse functions on nonhydrogen atoms is found to be the most important single enhancement of double- and triple-split valence plus polarization basis sets. With the triple-split basis, enhancement effects are nearly additive. Correlation usually decreases computed lithium ion affinities, with the second order Møller-Plesset correlation term being the dominant term.
    Additional Material: 3 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540070303
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    The remarkably invariant interaction energies of lithium first-row compounds with water and with ammoniaThis article is dedicated to John A. Pople in recognition of his multifaceted seminal contributions to computational chemistry in general, to this work in particular (Gaussian programs, basis sets, correlation methods, etc.), and to the theoretical study of lithium chemistry. (1986)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 7 (1986), S. 334-344 
    Details
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: Solvation energies of lithium first-row compounds LiX (X = H, Li, BeH, BH2, CH3, NH2, OH, F) and of the lithium cation with the model solvents, water and ammonia, have been calculated ab inito (MP2/6-31 + G*//6-31G* with zero-point vibrational energy corrections at 3-21G//3-21G). The solvation energies are found to be remarkably constant: -18.0 ± 1.2 and -21.5 ± 1.3 kcal/mol for the hydrates and ammonia solvates, respectively. This independence on the nature of X is due largely to the ionic character of the LiX compounds (dipole moments 4.7-6.6 debye). The unexpectedly high solvation energies of the lithium molecule (-14.3 and -17.8 kcal/mol, respectively) are due to the polarizability of Li2. At the same level, the lithium cation has interaction energies with H2O and NH3 of -34.1 and -39.7 kcal/mol, respectively. For the hydrates of LiOH and LiF cyclic structures with hydrogen bonds and somewhat increased solvation energies also are described.
    Additional Material: 1 Ill.
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    URL: http://dx.doi.org/10.1002/jcc.540070310
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    The evaluation of molecular electron affinitiesDedicated to Professor John A. Pople on the occasion of his 60th birthday. (1986)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 7 (1986), S. 349-358 
    Details
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: The performance of a variety of levels of theory in evaluating molecular electron affinities (EAs) has been systematically examined. Calculations have been carried out for six different basis sets and for nine theoretical procedures including unrestricted (UHF) and restricted (RHF) Hartree-Fock theory, Møler-Plesset perturbation theory (UMP2, UMP3, UMP4), configuration interaction (UCISD, RCISD, RCISD(Q)) and equations-of-motion (EOM) approaches. Electron affinities were evaluated for CH3, NH2, OH, F, C2H, CN, BO, N3, OCN, and NO2. Very poor results are generally obtained unless diffuse functions are included in the basis set and electron correlation is incorporated. Even with the largest basis set used in the present study (6-311 + + G(2d, 2p)), there are still residual errors greater than 0.2 eV (UMP4) or 0.6 eV (CISD) in the absolute EAs. However, better results are obtained under certain circumstances for relative EAs. The results appear to be significantly affected by spin contamination in the UHF wave-functions. For those systems for which spin contamination is small, best absolute values of the EAs generally come from the EOM and UMP2 calculations, whereas the most constant errors (thereby allowing systematic correction) are found at the UMP4, CISD, and RCISD(Q) levels. For the systems for which spin contamination is larger, best results are obtained with the CI-based procedures (CISD and RCISD(Q)). The errors in calculated EAs for the molecules with differing electronic characteristics can vary quite widely. Caution must therefore be exercised before applying schemes which rely on a constancy of errors to estimate electron affinities. The UMP procedures appear particularly suspect in this regard if spin contamination is significant. The RCISD(Q) approach is recommended under such circumstances.
    Additional Material: 16 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540070312
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    A handbook of computational chemistry: A practical guide to chemical structure and energy calculations, by Tim Clark, John Wiley, New York, 332 pp. Price: $35.00 (1985) (1986)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 7 (1986), S. 379-380 
    Details
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540070315
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  • 60
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    Energy-optimized GTO basis sets for LCAO Calculations. A Gradient Approach (1986)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 7 (1986), S. 396-405 
    Details
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: The use of gradient techniques for the development of energy-optimized basis sets has been investigated. The region where the energy surface is approximately quadratic with a positive definite Hessian is found to be very small for large basis sets. However, scaled Newton-Raphson methods prove quite effective even when the starting point is outside this region. The analytic calculation of the Hessian is found to be most efficient in terms of computing time.
    Additional Material: 3 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540070403
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    Substituent Effects on the Low-Lying Singlet and Triplet States of Methylene (1986)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 7 (1986), S. 428-442 
    Details
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: The relative energies of the three lower-lying singlet states (here called Sa, Sb, and Sc for the sake of generality) and the lowest triplet state of CHX and CX2 carbenes (in which X = Li, BeH, BH2, NH2, OH, or F) are evaluated by means of the semiempirical MNDO method as well as, for some species, by means of ab initio calculations at the 6-31G, MP3/6-31G, and MP3/6-31G* levels. Calculations for CH(CN) and C(CN)2 are also reported. In spite of the known MNDO overestimation of the stability of the σ1π1 configurations of methylene, this method turns out to be satisfactory for most carbenes reported here. Emphasis is put on the appearance of the plots of the ΔHfo values vs. the carbene bond angles for the different states and on the seldom considered Sb states (1B1 for C2v carbenes). A carbene classification is proposed on the basis of the form of these plots. For carbenes with π-acceptor substituents such as those of “type IA”, open-shell, diradical configurations are predicted for the lowest singlet states, so that no significant structural differences should be expected between their lowest singlet and triplet states. On the other hand, for carbenes with strong π-donor substituents, either “type ID” or “IID”, the closed-shell singlets appear to be the ground states, and the singlet and triplet behaviors should be much more clearly distinguishable.
    Additional Material: 11 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540070406
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    An SCF and CI Study of the 1,3 Shift in the HX—CH=Y⇌X=CH—YH Isoelectronic Series: X, Y=CH2, NH, and O (1986)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 7 (1986), S. 464-475 
    Details
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: Ab initio molecular orbital calculations at SCF level with the 3-21G, 6-31G, and 6-31G** basis sets and CI level with the 6-31G basis set have been carried out for an isoelectronic series HX—CH=Y and X=CH—YH, where X, Y can be CH2, NH, and O. Optimized structures (3-21G and 6-31G**) for both tautomers and the 1,3 hydrogen shift transition states are reported. The relative stabilities of the isomers and the barriers of the 1,3 shift are discussed in terms of proton affinities and bond orders. It is shown that both the relative stabilities of the tautomers and the relative barrier heights can be explained qualitatively using simple proton affinity arguments and that the barrier heights are quantitatively related to bond orders.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540070409
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    An Efficient Method for using Molecular Symmetry. In Advance Selection of Zero Integrals (1986)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 7 (1986), S. 494-499 
    Details
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: The molecular symmetry has previously been used in an effective way for the reduction of the number of two-electron integrals to be calculated. Here the method is further developed in such a way that the zero integrals due to the molecular symmetry can be easily selected in advance. It is pointed out, that this method, without using indices for the integrals does not need extra computational effort. The gain in computer time has been shown in the case of normal saturated hydrocarbons.
    Additional Material: 6 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540070412
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    Conformational Properties of 3-Phenylpiperidine and 3-Phenylpyrrolidine Opioid AnalgesicsThis work was supported by Grant no. RR05484 from the National Biomedical Research Program, Division of Research Resources, National Institutes of Health. (1986)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 7 (1986), S. 513-522 
    Details
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: Conformational energy calculations have been performed on 3-phenylpiperidine and 3-phenylpyrrolidine opioids using the MM2 method. Phenyl equatorial conformers were found to be preferred for 1,2,3-trimethyl-3-phenylpiperidines while phenyl axial conformers were preferred for the 2-demethyl derivative and 1-methyl-3-isobutyl-3-phenylpyrrolidine. These conformational differences may account for differences in their structure-activity relationships. The geometries of these compounds were superimposed onto a rigid phenyl-axial opioid with the result that the more active antipodes of alpha-2,3-dimethyl-3-phenylpiperidine and 3-isobutyl-3-phenylpyrrolidine antagonists were found to be a better fit. However, for the beta derivative, which has not yet been resolved, the opposite antipode was found to be a better fit though the orientation of NH bond was quite different. There is a good agreement between the computed molecular geometries and those observed by x-ray crystallography.
    Additional Material: 8 Ill.
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    URL: http://dx.doi.org/10.1002/jcc.540070414
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    A Strategy for the Regional Characterization of Potential Energy Surfaces (1986)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 7 (1986), S. 539-546 
    Details
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: The problem of characterization of a region of an n-dimensional potential energy surface with maximization of the quality of representation for a given amount of computational effort is examined with the aid of well known theorems from numerical analysis. A choice of nonlinear grid and a representation of the potential expanded in Chebyshev polynomials is shown to be efficient. The strategy was applied to a two-dimensional analytical representation of a transition state and to the ground-state equilibrium geometry region of the Hartree-Fock potential energy surface obtained with split-valence basis sets for H2O, H2S, and H2Se. Results are reported for the equilibrium geometries and force constants for these molecules. Results are comparable to those obtained by others for H2O and H2S. A full set of values is reported for H2Se.
    Additional Material: 3 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540070417
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    A New Method for Molecular Mechanics (1986)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 7 (1986), S. 578-588 
    Details
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: A promising new method for optimizing molecular structures is described. In place of the terms involving bond angles and torsion angles, used in the force fields of conventional molecular mechanics, two-body central forces between atoms are used exclusively, resulting in a considerable computational advantage. The program STRFIT, using this method has been tested by comparing geometries obtained with those found using the popular molecular mechanics program MM2 (Allinger) for a variety of cyclic and acyclic molecules. For unstrained molecules, the difference in steric energy between geometries refined by STRFIT and MM2 is only a few tenths of a kilocalorie and up to about a kilocalorie for strained molecules. Geometry optimization with STRFIT, to a structure that is slightly higher in energy than the structure arrived at by MM2 starting from the same initial starting geometry, is three to eight times faster. A complete new package of programs for conveniently and rapidly doing molecular mechanics calculations is described. It includes a convenient algorithm for the input of approximate molecular structures, a rapid structure-optimizing module using a pure Central force-field approach, and a drawing program designed for use with a dot-matrix printer or a laser printer.
    Additional Material: 2 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540070420
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    The Treatment of Rotational Motion in Molecular Dynamics (1986)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 7 (1986), S. 645-647 
    Details
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540070506
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    The Computer System G R A P H: A Useful Tool in Chemical Graph Theory (1986)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 7 (1986), S. 640-644 
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    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: The interactive programming system GRAPH, implemented at the Faculty of Electrical Engineering in Belgrade, is described. This system has been designed to treat a great variety of problems of graph theory. In the present article we point out the applicability of the system GRAPH in chemical investigations and illustrate it by two examples.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540070505
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    Calculations of first- and second-order nonlinear molecular hyperpolarizabilities by perturbation methods: I. An efficient method for evaluating time-independent hyperpolarizabilities (1986)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 7 (1986), S. 756-760 
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    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: From a suitable reorganisation of the sum-over-states (SOS) equations of the usual time-independent perturbation theory, recurrent expressions for static polarizability (α) and second- (beta;) and third-(γ) order hyperpolarizabilities are obtained. These expressions are given in a well-adapted way for computer implementation and lead to an efficient algorithm reducing the computing time by a factor of 50 with respect to a “brute-force” translation of the standard SOS equations.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540070608
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    A fast algorithm for the interactive docking maneuver with flexible macromolecules and probes (1986)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 7 (1986), S. 113-128 
    Details
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: A new algorithm for the interactive docking maneuver is presented. Full attention is given to the flexibility of both substrate and macromolecule, i.e., all the fragments are allowed to move. It is assumed that any numerical quantity which depends only on the isolated macromolecule at energy minimum is disposable when approximate expressions are derived. The central idea is the concept of relevant docking coordinates which reflect the essential features of the macromolecular deformations during the docking maneuver and which substantially diminish the number of considered degrees of freedom (DF). The conformational energy is divided into two parts. The first part, represented by condensed potential functions, needs no approximations. For the second part, termed Erest, a quadratic approximation in the subspace spanned by the relevant docking coordinates is used. All the pairwise interactions between the atoms of the macromolecule are eliminated. A simple computational example using the ECEPP force field is given. Atomic coordinate computations are simplified by the introduction of virtual rotation axes for the backbone. In connection with drug design the concept of pressure pattern is defined and related to quantities appearing in the energy gradient. Extensions to substrate induced allosteric transitions are discussed.
    Additional Material: 6 Ill.
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    URL: http://dx.doi.org/10.1002/jcc.540070204
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    Masthead (1986)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 7 (1986) 
    Details
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540070101
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  • 72
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    Symmetry properties of chemical graphs. IX. The valence tautomerism in the P73- skeletonThis contribution is dedicated to Professor F. A. Cotton for his prolonged support and appreciation of chemical graph theory. (1986)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 7 (1986), S. 35-54 
    Details
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: We investigate the intramolecular rearrangement of the P73- ion in which P—P bonds are continuously broken and reestablished resulting in a dynamic structure with all seven phosphorus atoms being chemically equivalent. This leads to 7/3 = 1680 valence tautomers. The P73- ion is a typical fluctuating molecule, distantly related to C10H10 bullvalene. In order to determine the symmetry of the process we first consider the problem of the construction of the rearrangement graph. Initial steps toward this goal are illustrated, and additional characterizations of the graph are derived after its construction by computer. A number of properties of this rather complicated graph having 1680 vertices and 2520 edges are discussed: in particular the occurrence of various cycles, the maximal distance between vertices, the count of neighbors at different distance, and finally its symmetry.
    Additional Material: 11 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540070106
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  • 73
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    Interaction energy studies of pyrrolopyrimidine nucleoside antibiotics-toyocamycin (1986)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 7 (1986), S. 13-19 
    Details
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: The biological activity of toyocamycin has been examined on the basis of the model developed by Sanyal et al. for the incorporation of nucleoside analogs during transcription. Using the simplified formula of Claverie for intermolecular interactions, computations have been carried out on the pairing energy of toyocamycin base with the complimentary bases as well as on the interaction energy with nucleic acid base pairs. The results are compared with the results of similar computations with nucleic acids. On the basis of the model an attempt has been made to explain the mechanism of the biological action of toyocamycin.
    Additional Material: 5 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540070103
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  • 74
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    Symposium on Computational and Mathematical Chemistry. Satellite Symposium of the Canadian Institute of Chemistry Conference Saskatoon, Canada, June 1-4, 1986 (1986)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 7 (1986), S. 89-89 
    Details
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540070110
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  • 75
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    A method for the machine detection of near equivalence of major substructures in a molecule (1986)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 7 (1986), S. 129-139 
    Details
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: The use of the concept of near equivalence of substructures in a computer program concerned with organic synthesis requires a concrete definition of «nearness» and an efficient method for implementing the concept. Such a method has been devised and its use is described and examples are given.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540070205
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  • 76
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    A force-field study of the conformational characteristics of the iduronate ring (1986)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 7 (1986), S. 105-112 
    Details
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: Methods of molecular mechanics were applied to investigate the conformation of the (methyl 2-O-sulfate-4-methyl-α-L-idopyranose) uronic acid (DMIS), in order to correlate the peculiar vicinal proton coupling constants observed in polysaccharides containing the iduronate ring to the conformational characteristics of this sugar ring. We found three conformers with comparable energies, namely the two chair forms 1C4 and 4C1 and the skew-boat form 2S0(L); the latter is separated from each chair form by a barrier of about 9 kcal/mol. Along the pseudorotational path three additional minima (3S1, 1S3, and 1S5) were found, yet at least 4 kcal/mol higher than 2S0. The results obtained for the relative energies of the three conformers and the conformation of the side groups were affected by the inclusion of the electrostatic term and, in particular, by the charge assigned to the ionic groups of DMIS. However, the conformational properties of the idopyranosidic ring in DMIS (and in related compounds) should still be interpreted in terms of equilibrium among these three conformers only.
    Additional Material: 1 Ill.
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    URL: http://dx.doi.org/10.1002/jcc.540070203
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  • 77
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    Molecular mechanics and molecular shape. III. Surface area and cross-sectional areas of organic molecules (1986)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 7 (1986), S. 144-152 
    Details
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: A nonanalytical procedure is proposed to calculate the surface area and cross-sectional areas of molecules. Results are reviewed for about 70 species comprising alkanes, acyclic and cyclic, alkyl halides, and alcohols. By regression analysis, relationships are detected between surface areas or segment areas and physical properties. Computed cross-sectional areas are confronted with adsorption values. Four ways are proposed to define quantitatively the intuitive notion of «molecular globularity».
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540070207
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  • 78
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    The effect of including polarization functions on the geometrical parameters calculated for pyridine (1986)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 7 (1986), S. 153-157 
    Details
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: Geometrical parameters for pyridine have been calculated using the 6-31G, 6-31G*(5D), 6-31G**(6D), and 6-31G(2 × 6D) basis sets. Comparisons are made with a microwave substitution structure and with results of other ab initio calculations reported in the literature. Particular attention is paid to the influence of polarization functions on the magnitude of the ring angle, 〈C6N1C2, which is analogous to the ipso angle in monosubstituted benzene derivatives.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540070208
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  • 79
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    Comparison of sequences as a method for evaluation of the molecular similarity (1986)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 7 (1986), S. 176-188 
    Details
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: String comparison techniques were developed and applied for measuring the molecular similarity of chemical structures. The molecular structures were encoded as a sequence of numbers representing counts of paths of different lengths. The similarity index between two compounds was calculated as the difference between the gains of information derived through comparison of the corresponding molecular path sequences. Ranks between the structures of the studied data base obtained according to this similarity were used as basic data for deriving correspondences between the elements of the set of compounds. The method was applied on a group of 41 barbiturates. Correlation equations were calculated for different groups of compounds grouped according to the displayed similarity. The correlation equations and the corresponding statistics were obtained using standard computer programs. Special algorithm for computing the similarity index and the correlation matrix (outlined very briefly) was developed and implemented on VAX 11/750.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540070211
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  • 80
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    Optimized Structures and Relative Stabilities of the Carboranes from Ab Initio Calculations (1986)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 7 (1986), S. 673-692 
    Details
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: Ab initio calculations at the STO-3G level were performed on almost all of the possible isomers for the entire series of closo-carboranes, C2Bn-2Hn, 5 ≤ n ≤ 12. Geometry optimizations using the gradient method were also included in all calculations. We report here the relative energies obtained for the various isomers as well as the optimized structures. These calculations confirm our previous predictions of relative stabilities obtained from topological charge stabilization. Comparisons of our structures with those from experimental data provide us with a measure of reliability for bond distances obtained using ab initio SCF MO calculations at the STO-3G level. Results from the geometry optimization substantiated the experimentally known fluxional behavior of the 8 and 11 atom polyhedra.
    Additional Material: 7 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540070510
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    Archives, bibliographies, and data bases: How to search the ab initio Quantum Chemistry Literature (1986)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 7 (1986), S. 380-383 
    Details
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540070316
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  • 82
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    An algorithm for the location of transition states (1986)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 7 (1986), S. 385-395 
    Details
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: An algorithm for locating transition states designed for use in the ab initio program package GAUSSIAN 82 is presented. It is capable of locating transition states even if started in the wrong region of the energy surface, and, by incorporating the ideas on hessian mode following due to Cerjan and Miller, can locate transition states for alternative rearrangement/dissociation reactions from the same initial starting point. It can also be used to locate minima.
    Additional Material: 7 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540070402
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  • 83
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    Theoretical Investigations on Fluorine-Substituted Ethylene Dications C2HnF4-n 2+(n = 0-4)Part of this research has been published as a short communication: W. Koch, G. Frenking, F. Maquin, D. Stahl, and H. Schwarz, J. Chem. Soc. Chem. Commun. 1187, 1984. (1986)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 7 (1986), S. 406-416 
    Details
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: The optimized geometries and energies of fluorine-substituted ethylene dications C2HnF4-n 2+ (n = 0-4) have been investigated by means of ab initio methods. At the MP3/6-31G**//6-31G* + zero-point energy level of theory, the results predict that C2F42+ and C2HF32+ are planar, while C2H42+, C2H3F2+ and 1,1 - C2H2F22+ prefer a perpendicular geometry. For 1,2 - C2H2F22+ an energy difference of only 0.3 kcal/mol is found between the (trans) planar and perpendicular structure. The stabilizations attributed to hyperconjugation, fluorine lone-pair donation, and (C—F) double-bond conjugation are discussed. A comparison is made for the C—C and C—F stretching frequencies determined at 6-31G*//6-31G* between the neutral and dicationic species. The theoretically determined ionization energies for the vertical process N+ → N2+ at the MP3/6-31G*//3-21G level are compared with experimental Qmin values.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540070404
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  • 84
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    Computer Simulation of Metabolic Transformation (1986)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 7 (1986), S. 657-665 
    Details
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: SYNCHEM2 is a large knowledge-based domain-specific heuristic problem solving system that applies the methodology of artificial intelligence to the problem domain of synthetic organic chemistry. The program may be used for both synthetic and retrosynthetic exploration of the reaction transform space. We describe some experiments that might lead to the development of a special purpose version of the program for the investigation and prediction of environmental and metabolic processes undergone by chemicals that are released into the biosphere or directly ingested. The test system was used to predict the metabolites of three molecules of considerable biochemical interest, benzo[a]pyrene (known to be metabolically transformed into an active carcinogen), paramethyl substituted phenylalanine (which undergoes the NIH-shift when metabolized), and haloperidol (an important and widely used neuroleptic). In the case of the benzo[a]pyrene, the program predicted all of the known metabolites, as well as several others. All of the 11 compounds predicted as metabolites of 4-methylphenylalanine, which included the major known metabolite that exhibits the NIH-shift, were reasonable. Contained among the predicted metabolic pathways for haloperidol was a credible explanation for the occurrence of a known haloperidol metabolite derived from a substituted phenylacetic acid, but for which no intermediates have been isolated. The program was able to bridge the problem space between haloperidol and the derived hippuric acid by using an unsuspected, but metabolically sound pinacol rearrangement.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540070508
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    Masthead (1986)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 7 (1986) 
    Details
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540070601
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    An empirical potential function for metal centers: Application to molecular mechanics calculations on metalloproteins (1986)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 7 (1986), S. 701-710 
    Details
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: At present, most molecular mechanics programs that model metalloproteins do not allow for specific geometric requirements at metal centers. An analysis of small-molecule crystal structures containing four-, five-, and six-coordinated zinc, retrieved from the Cambridge Structural Database (CSD), leads to a new metal-center potential function for use in molecular mechanisc programs. This potential function includes as variables the metal-ligand separations and the angles subtended at the metal and allows specifically for distortions from frequently occurring types of coordination geometries (e.g. tetrahedron square pyramid, trigonal bipyramid, and octahedron). The combination of such a metal-center potential function and one for hydrogen bonds allowing for Ione-pair directionality makes monopole electrostatic contributions to the force-field energy superfluous, thus circumventing many problems associated with the assignment to the force-field energy superfluous, thus circumventing many problems associated with the assignment of atomic apartial charges and a dielectric constant. The molecular mechanics program ‘YETI’, containing both types of potential functions, has been used to refine details of substrate binding of 16 complexes of human carbonic anhydrase II with small molecules. The stereochemistry of the refined complexes is in good agreement with data retrived from the CSD and hence allows realistic structure activity relationships.
    Additional Material: 7 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540070602
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    A combined ab initio quantum mechanical and molecular mechanical method for carrying out simulations on complex molecular systems: Applications to the CH3Cl + Cl- exchange reaction and gas phase protonation of polyethers (1986)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 7 (1986), S. 718-730 
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    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: We present an approach to couple ab initio quantum mechanical geometry optimiuzations with molecular mechanical optimizations, with the added capability to carry out molecular dynamics simulations of the systems to earch for new local minima. The approach is applied to the aqueous solution CH3Cl + Cl- exchange reaction and the gas phase protonation of polyethers.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540070604
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  • 88
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    Atomic Charges in the Quadrupole Solvation Energy Calculations (1986)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 7 (1986), S. 523-527 
    Details
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: A procedure is described and tested for the use of atomic charges instead of bond dipole moments in the calculations, based on the reaction field theory, of quadrupole term of the solvation energy.
    Additional Material: 2 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540070415
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    A Comparison of the Rotational Potential Functions in Butane, Propylsilane, Ethylmethylsilane, and 1,2-Disilylethane: Ab Initio and MM2 Results (1986)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 7 (1986), S. 528-538 
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    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: Ab initio calculations at several basis set levels were used to examine the rotational potential energy function around the C—C bond of 1,2-disilylethane, also known as disilabutane (DSB). The best basis set for this system was found to be the 3-21G(*) basis, which was also used to verify the potential function around the CH2 - SiH2 segment in ethylmethylsilane (EMS). The torsional parameters developed by Frierson and Allinger for the C—Si—C—C fragments were shown to yield a potential in excellent agreement with those from the 3-21G(*) basis. Full 3-21G(*) geometry optimizations were performed on the 0°, gauche (60°), and 180° conformers of DSB and EMS. Data derived from the ab initio calculations on DSB were used to establish MM2 torsional and bond length parameters for the Si—C—C—Si fragment. The MM2 and ab initio structures agree well. A detailed comparison of rotational potentials and the steric energy components is presented. We also report the torsional potential of propylsilane (PS) and compare the MM2 calculated structure with experiment. Our findings suggest that the similarity of the torsional potentials of butane and DSB and the dissimilarity between butane and EMS arise from the same phenomenon - van der Waals interactions that are attractive rather than repulsive dominant.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540070416
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    Computer generation of certain classes of molecules, by J.V. Knop, W.R. Muller, K. Szymnsky, and N. Trinajstic, association of chemists and technologists of croatia berislaviceva 6/1, YU-41000 Zagreb and INA Research & development, Proleterskih Brigada 78, YU 41000 Zagreb, Yugoslavia, 250 pp. price: $9.00 (19XX) (1986)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 7 (1986), S. 761-762 
    Details
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540070610
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  • 91
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    Conformational analysis of the sixteen C(4)-C(6) and C(4)-C(8) linked dimers of (+)-catechin and (-)-epicatechin (1986)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 7 (1986), S. 711-717 
    Details
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: A conformational analysis has been performed for sixteen dimers of (+)-catechin and/or (-)-epicatechin using molecular mechanics (MM2). Monomer units are linked by 4α-6, 4α-8, 4β-6, and 4β-8 bonds. THe four possible combinations of (+)-catechin and/or(-)-epicatechin are used for each bonding pattern. The objectives are characterization of (1) the two rotational isomers at the bond between the two monomer units and (2) the conformations of the heterocyclic rings. There is a twofold rotation about the bond between monomer units. Differ4ences in the energies at the two minima range from a few tenths of a kcal/mol to several kcal/mol, depending on the dimer Heterocyclic rings occupy a range of conformations that can be described as half chairs with varying degrees of distoration toward C(2) or C(3) sofas. The more frequent distortion is toward the C(2) sofa. Interconversion between most of the heterocyclic ring conformations can be obtained by coordinated motion of C(2) and C(3), over a range of about 40 pm, with respect to the mean plane of the fused aromatic ring system.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540070603
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