Energy Gradients in Combined Fragment Molecular Orbital and Polarizable Continuum Model (FMO/PCM) Calculation

TitleEnergy Gradients in Combined Fragment Molecular Orbital and Polarizable Continuum Model (FMO/PCM) Calculation
Publication TypeJournal Article
Year of Publication2010
AuthorsLi H, Fedorov DG, Nagata T, Kitaura K, Jensen JH, Gordon MS
Journal TitleJournal of Computational Chemistry
Volume31
Pages778-790
Date Published03/01
ISBN Number0192-8651
Accession NumberISI:000274922000010
Keywordsdensity-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
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

URL<Go to ISI>://000274922000010
DOI10.1002/Jcc.21363