Molecular mechanics calculations of systems with strong hydrogen bonds

The strong hydrogen bonds have been examined by using OPLS and AMBER force fields, and a new water model (WLP) has been suggested. Results on geometries and hydrogen-bond energies have been compared with the corresponding experimental data and quantum mechanical calculations. The OPLS method was fou...

Full description

Saved in:
Bibliographic Details
Published in:Journal of molecular structure 1992-01, Vol.265 (1), p.179-187
Main Authors: Vasilyev, V.V., Voityuk, A.A.
Format: Article
Language:English
Subjects:
Atomic and molecular physics
Calculations and mathematical techniques in atomic and molecular physics (excluding electron correlation calculations)
Electronic structure of atoms, molecules and their ions: theory
Exact sciences and technology
Physics
Semi-empirical and empirical calculations (differential overlap, hückel, ppp methods, etc.)
Citations: Items that this one cites
Items that cite this one
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary:The strong hydrogen bonds have been examined by using OPLS and AMBER force fields, and a new water model (WLP) has been suggested. Results on geometries and hydrogen-bond energies have been compared with the corresponding experimental data and quantum mechanical calculations. The OPLS method was found to give a more reliable description of strong hydrogen bonds than AMBER. A new set of OPLS parameters are reported for ten amino acid moieties. Improvement over the OPLS and AMBER force fields is apparent.
ISSN:0022-2860
1872-8014
DOI:10.1016/0022-2860(92)80248-G