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Energy gradients in combined fragment molecular orbital and polarizable continuum model (FMO/PCM) calculation

✍ Scribed by Hui Li; Dmitri G. Fedorov; Takeshi Nagata; Kazuo Kitaura; Jan H. Jensen; Mark S. Gordon

Publisher: John Wiley and Sons
Year: 2009
Tongue: English
Weight: 440 KB
Volume: 31
Category: Article
ISSN: 0192-8651
DOI: 10.1002/jcc.21363

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✦ Synopsis

Abstract

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

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## Abstract The polarizable continuum model (PCM) for the description of solvent effects is combined with the fragment molecular orbital (FMO) method at several levels of theory, using a many‐body expansion of the electron density and the corresponding electrostatic potential, thereby determining s