Name
Title | ||
|---|---|---|
Energy gradients in combined fragment molecular orbital and polarizable continuum model (FMO/PCM) calculation. |
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 alpha-helix, beta-turn and the extended form in solution are elucidated for polyalanine. (C) 2009 Wiley Periodicals, Inc. J Comput Chem 31: 778-790, 2010 |
Year | DOI | Venue |
|---|---|---|
2010 | 10.1002/jcc.21363 | JOURNAL OF COMPUTATIONAL CHEMISTRY |
Keywords | Field | DocType |
fragment molecular orbital,polarizable continuum model,geometry optimization,polyalanine,Trp-cage miniprotein,solution structure | Polarizable continuum model,Relative stability,Fragment molecular orbital,Computational chemistry,Chemistry,Ab initio,Energy minimization | Journal |
Volume | Issue | ISSN |
31 | 4 | 0192-8651 |
Citations | PageRank | References |
2 | 0.44 | 14 |
Authors | ||
6 | ||
Name | Order | Citations | PageRank |
|---|---|---|---|
| Hui Li | 1 | 2 | 0.44 |
| Dmitri G Fedorov | 2 | 138 | 14.52 |
| Takeshi Nagata | 3 | 6 | 2.30 |
| Kazuo Kitaura | 4 | 90 | 11.68 |
| Jan H. Jensen | 5 | 101 | 9.34 |
| Mark S. Gordon | 6 | 283 | 25.73 |