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Conformational energies calculated by the molecular mechanics program CHARMm
Author(s) -
Nicklaus Marc C.
Publication year - 1997
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/(sici)1096-987x(199706)18:8<1056::aid-jcc9>3.0.co;2-s
Subject(s) - force field (fiction) , molecular mechanics , gas phase , thermodynamics , chemistry , statistical physics , molecular dynamics , computational chemistry , physics , quantum mechanics
Following the publication of a comparison of several molecularmechanics methods [Gundertofte et al., J. Comput. Chem. 17 , 429 (1996)], we have expanded the set of force fieldstested by examining CHARMm 23.0 with its associated parameter set (version22.0) relative to the gas‐phase data used in the Gundertofte et al. study.CHARMm calculated rotational barriers and conformational energies withinthe same range of accuracy as the most accurate ones of the other forcefields. The average absolute error was 0.64 kcal/mol, and 0.52 kcal/molwhen the rotational barriers were excluded. © 1997 John Wiley &Sons, Inc. J Comput Chem 18 : 1056–1060, 1997