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Energy gradients in combined fragment molecular orbital and polarizable continuum model (FMO/PCM) calculation
Author(s) -
Li Hui,
Fedorov Dmitri G.,
Nagata Takeshi,
Kitaura Kazuo,
Jensen Jan H.,
Gordon Mark S.
Publication year - 2010
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.21363
Subject(s) - fragment molecular orbital , polarizable continuum model , chemistry , ab initio , molecular orbital , polarizability , computational chemistry , molecular dynamics , thermodynamics , molecule , physics , solvation , organic chemistry
The analytic energy gradients for the combined fragment molecular orbital and polarizable continuum model (FMO/PCM) method are derived and implemented. Applications of FMO/PCM geometry optimization to polyalanine show that the structures obtained with the FMO/PCM method are very close to those obtained with the corresponding full ab initio PCM methods. FMO/PCM (RHF/6‐31G* level) is used to optimize the solution structure of the 304‐atom Trp‐cage miniprotein and the result is in agreement with NMR experiments. The key factors determining the relative stability of the α‐helix, β‐turn and the extended form in solution are elucidated for polyalanine. © 2009 Wiley Periodicals, Inc. J Comput Chem, 2010