Molecular mechanics: theoretical basis, rules, scope and limits

Authors
Boeyens, JCA Comba, P
Citation
Jca. Boeyens et P. Comba, Molecular mechanics: theoretical basis, rules, scope and limits, COORD CH RE, 212, 2001, pp. 3-10
Citations number
42
Categorie Soggetti
Inorganic & Nuclear Chemistry
Journal title
COORDINATION CHEMISTRY REVIEWS
ISSN journal
00108545 → ACNP
Volume
212
Year of publication
2001
Pages
3 - 10
Database
ISI
SICI code
0010-8545(200102)212:<3:MMTBRS>2.0.ZU;2-O
Abstract
Molecular mechanics is a simple model, and it is based on a classical param eterization of non-classical effects for the computation of molecular struc ture. The basic concept of force field calculations is discussed and, based on the theoretical frame, the emerging scope and limits of the approach, a nd rules for the application, interpretation of the results and their commu nication are presented. (C) 2001 Elsevier Science B.V. All rights reserved.