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  • 1
    Digitale Medien
    Digitale Medien
    Effects of "body compression" on parameters related to ascites formation: therapeutic trial in cirrhotic patients (1999)
    Springer
    Journal of gastroenterology 34 (1999), S. 75-82 
    Details
    ISSN: 1435-5922
    Schlagwort(e): Key words: body compression ; liver cirrhosis ; ascites ; renal function ; effective circulating blood volume
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Medizin
    Notizen: Abstract: Decreased effective circulating blood volume is an important factor in ascites formation in liver cirrhosis. We designed a "body compression" apparatus as a means to restore effective blood volume and investigated its effectiveness in reducing ascites formation in cirrhotics in terms of its effect on parameters of ascites formation noted below. The subjects, eight cirrhotics with ascites and eight cirrhotics without ascites were given spironolactone (50–75 mg/day) and furosemide (40–80 mg/day) while they received a diet containing 85 mEq of sodium per day. All four limbs and the lower abdomen were compressed with constant pressure [height (cm) divided by 13.6 mmHg] once, for 3 h, using stroke rehabilitation splints, while patients lay supine. In cirrhotics both with and without ascites, urine volume, urinary sodium excretion, and creatinine clearance during the body compression were greater than values during control (non-compression) periods (urine volume, means 285 vs 169 ml/3 h; P 〈 0.001, urinary sodium excretion 15.8 vs 9.5mEq/3h; p 〈 0.001, creatinine clearance 74 vs 59 ml/min, P 〈 0.001, respectively). The increased basal plasma renin activity, angiotensin II, aldosterone, and norepinephrine levels in all cirrhotics were significantly decreased by the body compression. In another group of six cirrhotics who received no diuretics or albumin, repeat body compression alleviated ascites in three with well preserved renal function, but was ineffective in three with markedly impaired renal function. These results suggest that the improvement in renal function brought about by the body compression is attributable to an increase in effective circulating blood volume. This maneuver may be a useful complementary therapy in patients with cirrhotic ascites with well preserved renal function.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1007/s005350050219
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  • 2
    Digitale Medien
    Digitale Medien
    Inhibition mechanism of flavin by deprenyl as an acetylenic irreversible inhibitor (1999)
    Springer
    Theoretical chemistry accounts 102 (1999), S. 147-160 
    Details
    ISSN: 1432-2234
    Schlagwort(e): Key words: Flavin ; Deprenyl ; Irreversible inhibitor ; Acyclic adduct ; Cyclic adduct ; Hydrogen migration
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Chemie und Pharmazie
    Notizen: Abstract. Possible inhibition mechanisms of flavin (isoalloxazine) with (−)-deprenyl as an acetylenic irreversible inhibitor have been investigated in detail by ab initio methods with the 6-31G* basis set through the simplified model compounds 3-formyl-2-imino-1-hydropyrazine and propargylamine. The resulting compounds have been verified by calculations with the 3-21G basis set using flavin itself and the model of (−)-deprenyl for confirmation of the reactions through the simplified models. Two cyclic O4,N5- and C4a,N5-covalent adducts have been found. The latter was the most stable and was considered to be the final irreversible product. The intermediates in the reaction, the acyclic C4a- or N5-allenic compounds and their hydrogen-transferred cyanine-type compounds, are in agreement with the results of experimental photochemical reactions. In most of the reaction processes, hydrogen migration played an important role.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1007/s002140050485
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  • 3
    Digitale Medien
    Digitale Medien
    Structural analysis of certain linear operators representing chemical network systems via the existence and uniqueness theorems of spectral resolution. I (1995)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 53 (1995), S. 375-386 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: The present article develops a methodology and a unifying theorem to treat, on an equal footing, mathematical phenomena that were hitherto studied separately in each of the research fields of dynamical systems and quantum chemistry involving the spectral symmetry of alternant hydrocarbons. This article also serves as a foundation of a theoretical framework for the analysis of certain dynamical systems of chemical kinetic equations, which shall be made in the context of operator algebra in Parts II and III of this series of papers. © 1995 John Wiley & Sons, Inc.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560530404
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  • 4
    Digitale Medien
    Digitale Medien
    Structural analysis of certain linear operators representing chemical network systems via the existence and uniqueness theorems of spectral resolution. II (1995)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 53 (1995), S. 387-406 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: The methodology and theoretical framework of Part I of this series of articles have been further developed to the setting of the Banach algebra B(B), of all bounded operators acting on a Banach space B. Using the above setting B(B), certain dynamical systems of chemical kinetic equations are illustrated in conjunction with Part I and with the analysis of more general systems, some of which will be made in Part III of this series of articles. The main theorem and its auxiliary theorem in the present article elucidate in a unifying manner the structure and the underlying pattern of the spectral symmetry of linear operators (acting on Banach spaces and Hilbert spaces) that are investigated in each of the research fields of dynamical systems and quantum chemistry involving the spectral symmetry of alternant hydrocarbons. © 1995 John Wiley & Sons, Inc.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560530405
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  • 5
    Digitale Medien
    Digitale Medien
    Polyhedral shapes of functional group distributions in biomolecules and related similarity measures (1998)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 66 (1998), S. 99-105 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Chemistry ; Theoretical, Physical and Computational Chemistry
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: The distribution of the essential functional groups within biomolecules is described by a series of polyhedral models. As a function of a threshold of the electronic density of the biomolecule, the combinatorial types of these polyhedra are threshold-dependent within each series, resulting in a characteristic sequence of combinatorial types for each biomolecule. A comparison of combinatorial types is the basis for the introduction of new measures of shape similarity and shape complementarity between biomolecules.   © 1998 John Wiley & Sons, Inc. Int J Quant Chem 66: 99-105, 1998
    Materialart: Digitale Medien
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  • 6
    Digitale Medien
    Digitale Medien
    Structural analysis of certain linear operators representing chemical network systems via the existence and uniqueness theorems of spectral resolution. IV (1998)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 67 (1998), S. 57-69 
    Details
    ISSN: 0020-7608
    Schlagwort(e): linear operator ; *-algebra ; general topology ; asymptotic analysis ; chemical network systems ; Chemistry ; Theoretical, Physical and Computational Chemistry
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: Part IV of this series consists of two complementary subparts devoted to attain the following two goals: (i) By shifting from the previous setting of the Banach algebra B(B)=B(B, B) to a broader setting of the space B(X, B) of all bounded linear operators from a normed space X to a Banach space B, we extend our previous theoretical framework to incorporate part of the theory of additive correlation involving the Asymptotic Linearity Theorems, which have been developed for a study of correlation between structure and properties in molecules having many identical moieties, especially in macromolecules having repeating units. (ii) By reverting our focus to the special algebra B(H) with H being a Hilbert space, we develop a theorem which is useful for a structural analysis of spectral symmetry of linear operators representing physico-chemical network systems.   © 1998 John Wiley & Sons, Inc. Int J Quant Chem 67: 57-69, 1998
    Materialart: Digitale Medien
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  • 7
    Digitale Medien
    Digitale Medien
    Mixing of triply degenerated molecular orbitals in C602- and C603- (1997)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 63 (1997), S. 361-366 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Chemistry ; Theoretical, Physical and Computational Chemistry
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: Mixing of triply degenerated lowest unoccupied molecular orbitals (LUMO; t1u) and the next LUMO (NLUMO; t1g) of a neutral C60 molecule was estimated when it becomes dianionic (C602-) and trianionic (C603-) species. The electronic structure of the basic C60 was obtained by a semiempirical (INDO type) Hartree-Fock scheme and the mixing of the t1u and t1g MOs by the conventional configuration interaction (CI) method assuming Ih structural symmetry of a C60 for the sake of simplicity. The most favorable electronic states of C602- and C603- are predicted to be triplet and doublet, respectively. Furthermore, in C602-, the energy difference of this triplet state and the first excited singlet state is very close, which agrees well with the experimental observation. © 1997 John Wiley & Sons, Inc.
    Zusätzliches Material: 2 Ill.
    Materialart: Digitale Medien
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  • 8
    Digitale Medien
    Digitale Medien
    The uniqueness of nature and human beings (1995)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 53 (1995), S. 119-124 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560530116
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  • 9
    Digitale Medien
    Digitale Medien
    Transient bonds and chemical reactivity of molecules (1996)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 60 (1996), S. 401-408 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: Electron delocalization between the reagent and reactant molecules is the principal driving force of chemical reactions. It brings about the formation of new bonds and the cleavage of old bonds. By taking the aromatic substitution reaction as an example, we have shown the orbitals participating in electron delocalization. The interacting orbitals obtained are localized around the reaction sites, showing the chemical bonds that should be generated and broken transiently along the reaction path. By projecting a reference orbital function that has been chosen to specify the bond being formed on to the MOs of the reactant molecules, the reactive orbitals that are very similar to the interacting orbital have been obtained. The local potential of the reaction site for electron donation estimated for substituted benzene molecules by using these projected orbitals shows a fair correlation with the experimental scale of the electron-donating and -withdrawing strength of substituent groups. The reactivity is shown to be governed by local electronegativity and local chemical hardness and also by the localizability of interaction on the reaction site. © 1996 John Wiley & Sons, Inc.
    Zusätzliches Material: 5 Ill.
    Materialart: Digitale Medien
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  • 10
    Digitale Medien
    Digitale Medien
    Structural analysis of certain linear operators representing chemical network systems via the existence and uniqueness theorems of spectral resolution. III (1997)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 63 (1997), S. 149-163 
    Details
    ISSN: 0020-7608
    Schlagwort(e): linear operator ; banach algebra ; general topology ; asymptotic analysis ; chemical network systems ; Chemistry ; Theoretical, Physical and Computational Chemistry
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: By extending the methodology given in Parts I and II of this series of articles, certain dynamical systems of chemical kinetic equations are analyzed in the setting of the Banach algebra B(B) of all bounded operators acting on a Banach space B. In this article, we proceed from the general setting of B(B), which played a central role in Part II, toward its specific application to the dynamical systems. In our analysis, crucial initial steps are taken by (i) equipping the abstract space B with the “positive quadrant,” which we denote by Γ(∝+n), and by (ii) investigating the asymptotic behavior of the solution χε(t) of the initial-value problem $dx(t)/dt = Tx(t), x(0)=\xi \in \Gamma(R^{+n})\subset {\cal B} \hbox{, where } T \in {\bf B}({\cal B})$ is suitably specified for our application purposes. The main theorem and its two specialized versions, together with the notions of Γ-semipositive operators and semipositive matrices presented here, serve as fundamental tools for the analysis of a class of dynamical systems of chemical kinetic equations whose examples were illustratively treated in the previous parts of this series of articles. The techniques developed here for an asymptotic analysis of chemical kinetic dynamical systems will be linked and unified with those for the asymptotic analysis of quantum mechanical systems in a forthcoming part of this series of articles. © 1997 John Wiley & Sons, Inc. Int J Quant Chem 63: 149-163, 1997
    Materialart: Digitale Medien
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