A METHOD TO EXPLORE TRANSITION PATHS IN MACROMOLECULES - APPLICATIONSTO HEMOGLOBIN AND PHOSPHOGLYCERATE KINASE

Authors
GUILBERT C PERAHIA D MOUAWAD L
Citation
C. Guilbert et al., A METHOD TO EXPLORE TRANSITION PATHS IN MACROMOLECULES - APPLICATIONSTO HEMOGLOBIN AND PHOSPHOGLYCERATE KINASE, Computer physics communications, 91(1-3), 1995, pp. 263-273
Citations number
18
Categorie Soggetti
Mathematical Method, Physical Science","Physycs, Mathematical","Computer Science Interdisciplinary Applications
Journal title
Computer physics communications → ACNP
ISSN journal
00104655
Volume
91
Issue
1-3
Year of publication
1995
Pages
263 - 273
Database
ISI
SICI code
0010-4655(1995)91:1-3<263:AMTETP>2.0.ZU;2-4
Abstract
A method to find low energy paths in macromolecules is described, It c an be applied either to determine paths between two given energy minim um conformations, or to explore low energy paths departing from one en ergy minimized conformation. The principle of the method consists in c arrying out energy minimizations or molecular dynamics simulations wit h root mean square distance constraints with respect to a reference st ructure. The method is illustrated by applications to N-methyl-alanyl- acetamide, hemoglobin and phosphoglycerate kinase.