中国科学B辑(英文版)
中國科學B輯(英文版)
중국과학B집(영문판)
SCIENCE IN CHINA(SCIENTIA SINICA)
2002年
5期
470-474
,共5页
AZT%internal rotation%quantum chemistry%density functional method
The internal rotation potential energy curve around the glycosidic bond in 3′-azido-3′- deoxythymidine (AZT) molecule, an HIV-1 reverse transcriptase inhibitor, is calculated by using density functional B3LYP method and a 3-21G basis set. For the stationary points along the internal rotation energy curve, the B3LYP/6-31G* full geometry optimization and frequency analysis calculations are performed. Along the curve there are two energy minima, one of which corresponds to a structure having a North conformation (P = 85.3°) and in the anti range ( ? = ?129.1°) and the +sc range (? = 62.1°), which is consistent with the conformation of AZT in the AZT 5′- triphosphate bound to HIV RT.
