MODELING ELECTROSTATIC POTENTIAL FROM EXPERIMENTALLY DETERMINED CHARGE-DENSITIES .1. SPHERICAL-ATOM APPROXIMATION

Authors
GHERMANI NE BOUHMAIDA N LECOMTE C
Citation
Ne. Ghermani et al., MODELING ELECTROSTATIC POTENTIAL FROM EXPERIMENTALLY DETERMINED CHARGE-DENSITIES .1. SPHERICAL-ATOM APPROXIMATION, Acta crystallographica. Section A, Foundations of crystallography, 49, 1993, pp. 781-789
Citations number
17
Categorie Soggetti
Crystallography
Journal title
Acta crystallographica. Section A, Foundations of crystallography → ACNP
ISSN journal
01087673
Volume
49
Year of publication
1993
Part
5
Pages
781 - 789
Database
ISI
SICI code
0108-7673(1993)49:<781:MEPFED>2.0.ZU;2-J
Abstract
Observations of the experimental electrostatic potential obtained from X-X spherical electron density can be used to derive point charges ce ntred on the atoms. This is applied to a pseudopeptide, N-acetyl-alpha ,beta-dehydrophenylalanine methylamide. The experimentally determined charges are consistent whatever the sampling points and 'follow' the a tomic site when the conformation of the molecule changes. However, int roduction of multipolar moments is necessary as soon as the aspherical part of the electron density is added.