@article {1819,
title = {Energy Gradients in Combined Fragment Molecular Orbital and Polarizable Continuum Model (FMO/PCM) Calculation},
journal = {Journal of Computational Chemistry},
volume = {31},
number = {4},
year = {2010},
note = {560SGTimes Cited:0Cited References Count:77},
month = {03/01},
pages = {778-790},
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 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},
keywords = {density-functional theory, electronic-structure, elongation method, fragment molecular orbital, geometry o, geometry optimization, method fmo, polarizable continuum model, polyalanine, quantum-chemical calculation, solution structure, trp-cage miniprotein},
isbn = {0192-8651},
doi = {10.1002/Jcc.21363},
url = {://000274922000010},
author = {Li, H. and Fedorov, D. G. and Nagata, T. and Kitaura, K. and Jensen, J. H. and Gordon, M. S.}
}