✦ LIBER ✦

Advancing beyond the atom-centered model in additive and nonadditive molecular mechanics

✍ Scribed by Dixon, Richard W.; Kollman, Peter A.

Book ID: 101221332
Publisher: John Wiley and Sons
Year: 1997
Tongue: English
Weight: 203 KB
Volume: 18
Category: Article
ISSN: 0192-8651
DOI: 10.1002/(sici)1096-987x(199710)18:13<1632::aid-jcc5>3.0.co;2-s

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✦ Synopsis

A computational approach to the inclusion of off-center charges in both additive and nonadditive molecular mechanics calculations is presented. The additional sites in the molecular skeleton are placed in the approximate locations of the chemically intuitive electron lone pair, and are treated as formal particles throughout the calculation. The increase in the number of charge sites results in overall improvement in the energy associated with the angular dependence of hydrogen bonds and improved statistical accuracy of the electrostatic potential derived charges. The addition of lone pairs also results in improved accuracy in relative solvation free energy calculation for the pyridine to benzene and methanol to methane mutations. Because the number of atoms that require lone pairs is small, the extra accuracy can be achieved with little computational overhead.

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