Abstract
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
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