Directional hydrogen bonding in the MM3 force field. I | Zendy

Lii JennHuel | Zendy; Allinger Norman L. | Zendy

AI Assistant Blog Pricing

Home ZAIA Blog

Premium

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.

This content is not available in your region!

Continue researching here.

Having issues? You can contact us here

Accelerating Research