Journal of computational chemistry, 2010-03, Vol.31 (4), p.778-790
2010
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Details
- Autor(en) / Beteiligte
- Titel
- Energy gradients in combined fragment molecular orbital and polarizable continuum model (FMO/PCM) calculation
- Ist Teil von
- Journal of computational chemistry, 2010-03, Vol.31 (4), p.778-790
- Ort / Verlag
- Hoboken: Wiley Subscription Services, Inc., A Wiley Company
- Erscheinungsjahr
- 2010
- Quelle
- Wiley Online Library - AutoHoldings Journals
- Beschreibungen/Notizen
- 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 α-helix, β-turn and the extended form in solution are elucidated for polyalanine.
- Sprache
- Englisch
- Identifikatoren
- ISSN: 0192-8651eISSN: 1096-987XDOI: 10.1002/jcc.21363Titel-ID: cdi_proquest_miscellaneous_733889611
- Format
- –
- Schlagworte
- Analytical chemistry, Cells, Computer Simulation, fragment molecular orbital, geometry optimization, Magnetic Resonance Spectroscopy, Models, Chemical, Molecular chemistry, Molecular Structure, Optimization, Peptides - chemistry, polarizable continuum model, polyalanine, Proteins, Proteins - chemistry, Quantum Theory, solution structure, Solutions, Trp-cage miniprotein