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оригинального документа
: http://num-meth.srcc.msu.ru/english/zhurnal/tom_2011/v12r135.html
Дата изменения: Tue Jun 14 15:08:18 2011 Дата индексирования: Mon Oct 1 22:53:49 2012 Кодировка: |
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"Calculations of interactions in biomolecular systems: comparison
of quantum and classical approaches" Bazhanova Z.G., Khrenova M.G., Nemukhin A.V. |
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Methodical aspects of molecular mechanics, quantum chemistry, and combined quantum mechanics/molecular mechanics (QM/MM) approaches are discussed with respect to the intermolecular interaction calculations between some aminoacids (arginine, histidine, and serine) and water molecules. Calculations are implemented on the supercomputer SKIF-MGU "Chebyshev" by using the density functional theory to describe quantum subsystems. Some practical recommendations are formulated on the basis of numerical results. Keywords: quantum-chemical calculations, QM/MM, intermolecular interactions
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Bazhanova Z.G. e-mail: bazhanov@srcc.msu.ru;
Nemukhin A.V. e-mail: anemukhin@yahoo.com; Khrenova M.G. e-mail: wasabiko13@gmail.com |