Publication
Title
Ab-initio study of tetrahydro-imidazo[4,5,1-jk][1,4]-benzodiazepin-2(1h)-one and tetrahydro-imidazo[4,5,1-jk][1,4]-benzodiazepin-2(1h)-thione (ttbo) derivatives r79882 and r82913
Author
Abstract
The gas phase structures of two TIBO compounds (R79882 and R82913), potent inhibitors of the reverse transcriptase of HIV1, were studied with ab initio Hartree-Fock methods. For compound R82913 the geometries of a dimer and of the respective monomers were fully optimized and compared with experiment. For compound R79882 a complete geometry optimization of 15 different conformers was performed.
Language
English
Source (journal)
Theochem: applications of theoretical chemistry to organic, inorganic and biological problems. - Amsterdam, 1981 - 2010
Publication
Amsterdam : 1995
ISSN
0166-1280
Volume/pages
333:1-2, p. 99-110
ISI
A1995QW29000008
UAntwerpen
Publication type
Subject
External links
Web of Science
Record
Identification
Creation 29.02.2012
Last edited 14.06.2017