Published Research - Department of Chemistry

 

Date of this Version

2009

Document Type

Article

Citation

Journal of Computational Chemistry, Volume 31, Issue 4 (2009), pp. 778-790; DOI 10.1002/jcc

Comments

US govt work.

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 a-helix, b-turn and the extended form in solution are elucidated for polyalanine.

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