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Van der Waals effects between hydrogen and first‐row atoms in molecular mechanics (MM3/MM4)
Author(s) -
Allinger Norman L.,
Durkin Kathleen A.
Publication year - 2000
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 - 10.1002/1096-987x(20001115)21:14<1229::aid-jcc2>3.0.co;2-9
Subject(s) - van der waals force , molecular mechanics , work (physics) , ab initio , chemistry , computational chemistry , physics , thermodynamics , classical mechanics , statistical physics , molecular dynamics , quantum mechanics , molecule
The van der Waals energy functions used in molecular mechanics have long been known to be reasonably good. However, much recent work suggests that the situation is more complicated than has been earlier assumed. In the present work, various ab initio studies have been carried out, and have been compared with results from experiment and current molecular mechanics data (MM3/MM4) to provide a basis for improving the way molecular mechanics deals with these quantities. © 2000 John Wiley & Sons, Inc. J Comput Chem 21: 1229–1242, 2000