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Structures of the peptide-water complexes studied by the hybrid quantum mechanical-molecular mechanical (QM/MM) techniqueстатья
Информация о цитировании статьи получена из
Web of Science,
Scopus
Статья опубликована в журнале из списка Web of Science и/или Scopus
Дата последнего поиска статьи во внешних источниках: 18 июля 2013 г.
- Авторы: Nemukhin A.V., Grigorenko B.L., Bochenkova A.V., Kovba V.M., Epifanovsky E.M.
- Журнал: Structural Chemistry
- Том: 15
- Номер: 1
- Год издания: 2004
- Издательство: Springer-Verlag
- Местоположение издательства: Heidelberg, Germany
- Первая страница: 3
- Последняя страница: 9
- DOI: 10.1023/B:STUC.0000010463.49618.40
- Аннотация: Applications of a new approach to the hybrid quantum mechanical and molecular mechanical (QM/MM) theory based on the effective fragment potential technique to calculations of the structures of the peptide-water complexes are described. Our approach assumes that the MM subsystem is viewed as a flexible composition of effective fragments, while fragment-fragment interactions are replaced by MM force fields. In this work, the QM subsystem is composed of water molecules and the MM part refers to peptides. Different isomers of the hydrogen-bonded complex of the dipeptide N-acetyl-L-alanine-N’-methylamide (AAMA) with four water molecules are considered, and the results of QM/MM calculations are compared to experimental data and to the results of the density functional theory (DFT) treatment. The properties of water chains inside polypeptide tubes, modeling proton wires inside ionic channels, are described.
- Добавил в систему: Боченкова Анастасия Владимировна