Energy gradients in combined fragment molecular orbital and polarizable continuum model (FMO/PCM) calculation

Hui Li, Dmitri G. Fedorov, Takeshi Nagata, Kazuo Kitaura, Jan H. Jensen, Mark S. Gordon

Research output: Contribution to journalArticle

40 Citations (Scopus)

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 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.

Original languageEnglish (US)
Pages (from-to)778-790
Number of pages13
JournalJournal of Computational Chemistry
Volume31
Issue number4
DOIs
StatePublished - Mar 2010

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Continuum Model
Molecular orbitals
Fragment
Gradient
Energy
Relative Stability
Cage
Pulse code modulation
Helix
Optimise
Nuclear magnetic resonance
Atoms
Geometry
Optimization
Experiment
Experiments
polyalanine

Keywords

  • Fragment molecular orbital
  • Geometry optimization
  • Polarizable continuum model
  • Polyalanine
  • Solution structure
  • Trp-cage miniprotein

ASJC Scopus subject areas

  • Chemistry(all)
  • Computational Mathematics

Cite this

Energy gradients in combined fragment molecular orbital and polarizable continuum model (FMO/PCM) calculation. / Li, Hui; Fedorov, Dmitri G.; Nagata, Takeshi; Kitaura, Kazuo; Jensen, Jan H.; Gordon, Mark S.

In: Journal of Computational Chemistry, Vol. 31, No. 4, 03.2010, p. 778-790.

Research output: Contribution to journalArticle

Li, Hui ; Fedorov, Dmitri G. ; Nagata, Takeshi ; Kitaura, Kazuo ; Jensen, Jan H. ; Gordon, Mark S. / Energy gradients in combined fragment molecular orbital and polarizable continuum model (FMO/PCM) calculation. In: Journal of Computational Chemistry. 2010 ; Vol. 31, No. 4. pp. 778-790.
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