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Conformational energies calculated by the molecular mechanics program CHARMm

✍ Scribed by Nicklaus, Marc C.

Publisher
John Wiley and Sons
Year
1997
Tongue
English
Weight
120 KB
Volume
18
Category
Article
ISSN
0192-8651

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✦ Synopsis

Following the publication of a comparison of several molecular w Ε½ .x 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 Ε½ . 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 kcalrmol, and 0.52 kcalrmol when the rotational barriers were excluded.

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