CONFORMATIONAL COMPARATIVE-ANALYSIS OF PYRIMIDINE NUCLEOSIDE DERIVATIVES BY MOLECULAR MECHANICS CALCULATIONS AND BY SEMIEMPIRICAL METHODS (AM1)

Authors
GALISTEO D SASTRE JAL MARTINEZGARCIA H
Citation
D. Galisteo et al., CONFORMATIONAL COMPARATIVE-ANALYSIS OF PYRIMIDINE NUCLEOSIDE DERIVATIVES BY MOLECULAR MECHANICS CALCULATIONS AND BY SEMIEMPIRICAL METHODS (AM1), Journal of molecular structure, 384(1), 1996, pp. 25-33
Citations number
20
Categorie Soggetti
Chemistry Physical
Journal title
Journal of molecular structure → ACNP
ISSN journal
00222860
Volume
384
Issue
1
Year of publication
1996
Pages
25 - 33
Database
ISI
SICI code
0022-2860(1996)384:1<25:CCOPND>2.0.ZU;2-A
Abstract
A conformational comparative analysis of some 2' and 2',3'-dideoxypyri midine nucleosides 4'-substituted analogues was carried out by molecul ar mechanics and molecular orbital calculations. The influence of modi fications at the C6 of the pyrimidine ring with respect to the relativ e position of the glycosidic link has been studied by both methods. Th e charge distribution of these compounds was calculated by the semiemp irical method neglect of diatomic differential overlap.