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Directional hydrogen bonding in the MM3 force field. I
Author(s) -
Lii JennHuel,
Allinger Norman L.
Publication year - 1994
Publication title -
journal of physical organic chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.325
H-Index - 66
eISSN - 1099-1395
pISSN - 0894-3230
DOI - 10.1002/poc.610071103
Subject(s) - chemistry , hydrogen bond , force field (fiction) , chemical physics , hydrogen , ab initio , computational chemistry , field (mathematics) , chemical bond , molecular mechanics , function (biology) , atomic physics , molecular physics , molecular dynamics , molecule , quantum mechanics , organic chemistry , physics , pure mathematics , evolutionary biology , mathematics , biology
The MM3 molecular mechanics program calculates a fair representation of hydrogen bonding interactions, but to improve the MM3 hydrogen bond potential, a directional term has been added to the hydrogen bonding function. 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 field MM3(94) for a variety of C,N,O systems are described.