DIRECTIONAL HYDROGEN-BONDING IN THE MM3 FORCE-FIELD .1.

Authors
LII JH ALLINGER NL
Citation
Jh. Lii et Nl. Allinger, DIRECTIONAL HYDROGEN-BONDING IN THE MM3 FORCE-FIELD .1., Journal of physical organic chemistry, 7(11), 1994, pp. 591-609
Citations number
41
Categorie Soggetti
Chemistry Physical","Chemistry Inorganic & Nuclear
Journal title
Journal of physical organic chemistry → ACNP
ISSN journal
08943230
Volume
7
Issue
11
Year of publication
1994
Pages
591 - 609
Database
ISI
SICI code
0894-3230(1994)7:11<591:DHITMF>2.0.ZU;2-P
Abstract
The MM3 molecular mechanics program calculates a fair representation o f hydrogen bonding interactions, but to improve the MM3 hydrogen bond potential, a directional term has been added to the hydrogen bonding f unction. The resulting total function was reoptimized. Comparisons of the hydrogen bonding potential functions from ab initio, the original MM3, the current MM3(92) force field and the reoptimized MM3 force hel d MM3(94) for a variety of C,N,O systems are described.