Name
Abstract | ||
|---|---|---|
Following the publication of a comparison of several molecular mechanics methods [Gundertofte et al., J. Comput. Chem. 17, 429 (1996)], we have expanded the set of force fields tested by examining CHARMm 23.0 with its associated parameter set (version 22.0) relative to the gas-phase data used in the Gundertofte et al. study. CHARMm calculated rotational barriers and conformational energies within the same range of accuracy as the most accurate ones of the other force fields. The average absolute error was 0.64 kcal/mol, and 0.52 kcal/mol when the rotational barriers were excluded. (C) 1997 by John Wiley & Sons, Inc.* |
Year | DOI | Venue |
|---|---|---|
1997 | 10.1002/(SICI)1096-987X(199706)18:8<1056::AID-JCC9>3.0.CO;2-S | JOURNAL OF COMPUTATIONAL CHEMISTRY |
Keywords | Field | DocType |
molecular mechanics | Statistical physics,Molecular mechanics,Computational chemistry,Chemistry | Journal |
Volume | Issue | ISSN |
18 | 8 | 0192-8651 |
Citations | PageRank | References |
0 | 0.34 | 3 |
Authors | ||
1 | ||
Name | Order | Citations | PageRank |
|---|---|---|---|
| Marc C. Nicklaus | 1 | 186 | 30.38 |