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How transferable are hydrogen parameters in molecular mechanics calculations?
Author(s) -
Veenstra David L.,
Ferguson David M.,
Kollman Peter A.
Publication year - 1992
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/jcc.540130807
Subject(s) - molecular mechanics , statistical physics , hydrogen , physics , computational chemistry , chemistry , molecular dynamics , quantum mechanics
Interactions of water with various methyl hydrogens were studied using ab initio quantum mechanics and molecular mechanics. Our goal was to determine the effect of electronegative substituents on the nonbonded interactions of hydrogens. We found that methyl hydrogens are indeed very much affected by substituents and that standard van der Waals parameters used for these hydrogens in molecular mechanics do not reproduce these effects. Adjusted van der Waals parameters are presented that reproduce the ab initio values, and their use is discussed, as well as a general approach to van der Waals parameters on all types of hydrogens. © 1992 by John Wiley & Sons, Inc.