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

TY - JOUR

T1 - Energy Gradients in Combined Fragment Molecular Orbital and Polarizable Continuum Model (FMO/PCM) Calculation

AU - Li, Hui

AU - Fedorov, Dmitri G.

AU - Nagata, Takashi

AU - Kitaura, Kazuo

AU - Jensen, Jan Halborg

AU - Gordon, Mark S.

N1 - Paper id:: 10.1002/jcc.21363

PY - 2010/3

Y1 - 2010/3

N2 - 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 metfiods. 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.

AB - 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 metfiods. 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.

M3 - Journal article

SN - 0192-8651

VL - 32

SP - 778

EP - 790

JO - Journal of Computational Chemistry

JF - Journal of Computational Chemistry

ER -