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... An approach to the hybrid quantum mechanical and molecular mechanical (QM/MM) theory based on the effective fragment potential (EFP) technique (M. Gordon and co-authors) for modeling properties and reactivity of large molecular systems of biochemical significance is being developed. Currently we are preparing a novel version of the computer program based on the most recent variant of the PC GAMESS quantum chemistry package (A. A. Granovsky) and the TINKER molecular modeling package (J. Ponder). ...

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... Site-directed mutagenesis of cytochrome c: reactions with respiratory chain components and superoxide radical. ... Three forms of horse heart cytochrome c with specific substitutions of heme cleft surface located amino acid residues involved in specific interactions with ubiquinol:cytochrome c reductase (complex III) and cytochrome c oxidase (complex IV) were constructed, and their reactions with superoxide radical produced by NADH:ubiquinone reductase (complex I) were studied. ...

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Выберите категорию обращения: Общие вопросы Отчеты Рейтинги Диссертационные советы Конкурсы Ввод данных Структура организаций Пользователи Проблемы с регистрацией\входом в систему . ... Войти в систему . ... в журнале Agents and actions , издательство Birkhauser Verlag (Switzerland) , том 39, с. 192 . ...

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... This API (Application Programming Interface) document has pages corresponding to the items in the navigation bar, described as follows. The Overview page is the front page of this API document and provides a list of all packages with a summary for each. ... Each package has a page that contains a list of its classes and interfaces, with a summary for each. ... Each of these pages has three sections consisting of a class/interface description, summary tables, and detailed member descriptions: . ...

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Knowledge-based generalization of metabolic networks: A n applicational study Anna Zhukova and David James Sherman Inria / UniversitИ Bordeaux 1 / CNRS joint project-team MAGNOME, 351, cours de la LibИration, F-33405 Talence Cedex, France {anna.zhukova, david.sherman}@inria.fr Genome-scale metabolic networks are complex systems that describe thousands of reactions participating in the organism's metabolism. ... That is why the analysis by a human expert is needed during the network refinement process. ...

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XMCQDPT (Extended Multi-Configuration Quasi-Degenerate Perturbation Theory) is the new approach to Multi-State Multi-Reference Petrurbation Theory developed by Dr. Alexander A. Granovsky of Firefly Proejct. ... XMCQDPT2 (XMCQDPT at second order of PT expansion, referred as MC-XQDPT2 in some older publications) is superior to MCQDPT2 and is aimed to completely replace MCQDPT2/DETPT2 calculations in the future. ... Fast Two-electron Integral Code . ... PC GAMESS/Firefly' NBO code . ...

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... http://www.univ-lorraine.fr/ . We have long-time collaboration with scientists from Laboratoire de Physique Moleculaire et des Collisions, Institut de Chimie, Physique et des Materiaux. 14 joint papers were published so far. ... http://www.uclouvain.be/ . ... There were published about 10 joint papers on mathematical aspects of few-body scattering theory in the case of Coulomb potentials. ... http://www.phys.msu.ru/ . ... c) Laboratory of mathematical models of quantum scattering processes, 2012 . ...

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npidb:// home / introduction . Russian version of this document . The database NPIDB (Nucleic acid ? Protein Interaction DataBase) contains information derived from structures of DNA-protein and RNA-protein complexes extracted from Protein Data Bank (PDB) (1932 complexes in the end of 2007). ... Provide an essential information on structural features of DNA-protein and RNA-protein interaction for the users who need to get acquainted with the problem. ... NPIDB . ...

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