A SIMPLE AND EFFECTIVE PROCEDURE FOR CONFORMATIONAL SEARCH OF MACROMOLECULES - APPLICATION TO MET-ENKEPHALIN AND LEU-ENKEPHALIN

Authors
MEIROVITCH H MEIROVITCH E MICHEL AG VASQUEZ M
Citation
H. Meirovitch et al., A SIMPLE AND EFFECTIVE PROCEDURE FOR CONFORMATIONAL SEARCH OF MACROMOLECULES - APPLICATION TO MET-ENKEPHALIN AND LEU-ENKEPHALIN, Journal of physical chemistry, 98(25), 1994, pp. 6241-6243
Citations number
37
Categorie Soggetti
Chemistry Physical
Journal title
Journal of physical chemistry → ACNP
ISSN journal
00223654
Volume
98
Issue
25
Year of publication
1994
Pages
6241 - 6243
Database
ISI
SICI code
0022-3654(1994)98:25<6241:ASAEPF>2.0.ZU;2-4
Abstract
A simple and efficient method for searching the conformational space o f macromolecules is presented. With this method an initial set of rela tively low-energy structures is generated, and their energies are furt her minimized with a procedure that enables escaping from local energy minima. Illustrative calculations are described for Met- and Leu-enke phalin.