Flexible effective fragment QM/MM method: Validation through the challenging testsстатья
Статья опубликована в высокорейтинговом журнале
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Дата последнего поиска статьи во внешних источниках: 18 июля 2013 г.
Аннотация:A new version of the QM/MM method, which is based on the fective fragment potential (EFP) methodology [Gordon, M. et al., J Phys Chem A 2001, 105, 293] but allows flexible fragments, is verified through lculations of model molecular systems suggested by different authors as challenging tests for QM/MM approaches. For each example, the results of QM/MM lculations for a partitioned system are compared to the results of an all-electron ab initio quantum chemical study of the entire system. In each case were able to achieve approximately similar or better accuracy of the QM/MM results compared to those described in original publications. In all lculations we kept the same set of parameters of our QM/MM scheme. A new test example is considered when calculating the potential of internal tation in the histidine dipeptide around the C-alpha-C-beta side chain bond. (C) 2003 Wiley Periodicals, Inc.