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- W2109018577 abstract "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" @default.
- W2109018577 created "2016-06-24" @default.
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- W2109018577 date "2009-06-30" @default.
- W2109018577 modified "2023-10-18" @default.
- W2109018577 title "Energy gradients in combined fragment molecular orbital and polarizable continuum model (FMO/PCM) calculation" @default.
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- W2109018577 doi "https://doi.org/10.1002/jcc.21363" @default.
- W2109018577 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/19569184" @default.
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