Computer chemical simulation - A new method of molecular conformational analysis

Authors
Wang, JL Sun, M Miao, FM
Citation
Jl. Wang et al., Computer chemical simulation - A new method of molecular conformational analysis, CHIN J ST C, 19(4), 2000, pp. 281-287
Citations number
37
Categorie Soggetti
Inorganic & Nuclear Chemistry
Journal title
CHINESE JOURNAL OF STRUCTURAL CHEMISTRY
ISSN journal
02545861 → ACNP
Volume
19
Issue
4
Year of publication
2000
Pages
281 - 287
Database
ISI
SICI code
0254-5861(200007)19:4<281:CCS-AN>2.0.ZU;2-4
Abstract
A new method of conformational analysis is introduced using computer chemic al simulation , in which the systematic search, random search of molecular mechanics and annealing simulation, quenching simulation of molecular dynam ics are emphasized. In the rational drug molecular design, it can be used t o distinguish the molecular conformation of ligand and its acceptor.