Distributions and averages of molecular conformations

Authors
Mezey, PG
Citation
Pg. Mezey, Distributions and averages of molecular conformations, COMPUT CHEM, 25(1), 2001, pp. 69-75
Citations number
45
Categorie Soggetti
Chemistry
Journal title
COMPUTERS & CHEMISTRY
ISSN journal
00978485 → ACNP
Volume
25
Issue
1
Year of publication
2001
Pages
69 - 75
Database
ISI
SICI code
0097-8485(200101)25:1<69:DAAOMC>2.0.ZU;2-7
Abstract
A computational technique is proposed for the study of electron density var iations within a distribution of molecular conformations. These variations are defined in terms of the deviations of individual electron densities fro m the average density associated with the average of conformations within a conformational range of a molecule. (C) 2001 Elsevier Science Ltd. All rig hts reserved.