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

47 Scopus citations

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

Keywords

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

ASJC Scopus subject areas

  • Chemistry(all)
  • Computational Mathematics

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