%0 Journal Article
%J Journal of Computational Chemistry
%D 2010
%T Energy Gradients in Combined Fragment Molecular Orbital and Polarizable Continuum Model (FMO/PCM) Calculation
%A Li, H.
%A Fedorov, D. G.
%A Nagata, T.
%A Kitaura, K.
%A Jensen, J. H.
%A Gordon, M. S.
%K density-functional theory
%K electronic-structure
%K elongation method
%K fragment molecular orbital
%K geometry o
%K geometry optimization
%K method fmo
%K polarizable continuum model
%K polyalanine
%K quantum-chemical calculation
%K solution structure
%K trp-cage miniprotein
%M ISI:000274922000010
%P 778-790
%R 10.1002/Jcc.21363
%U ://000274922000010
%V 31
%X 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 alpha-helix, beta-turn and the extended form in solution are elucidated for polyalanine. (C) 2009 Wiley Periodicals, Inc. J Comput Chem 31: 778-790, 2010
%Z 560SGTimes Cited:0Cited References Count:77
%8 03/01
%@ 0192-8651