D. Galisteo et al., CONFORMATIONAL COMPARATIVE-ANALYSIS OF 2',3'-DIDEOXYTHYMIDINE ANALOGSBY MOLECULAR MECHANICS CALCULATIONS (CHEM-X) AND BY SEMIEMPIRICAL METHODS (AM1), Journal of molecular structure, 350(2), 1995, pp. 147-160
The conformations of 2',3'-dideoxynucleoside analogues with known anti
viral activity have been studied by molecular mechanics (MM) and molec
ular orbital (MO) calculations. In accordance with results already rep
orted, the parameters P and theta(m) were found by the AM1 method, whi
ch differed from the experimental results. By MM calculations, however
, the results obtained corresponded with those expected. Hence, MM cal
culations provided adequate geometries for those compounds which may b
e also studied by MO calculations in order to determine their electros
tatic properties. The geometrical and electrostatic data were compared
with the experimental results obtained by crystallographic analysis a
nd by H-1 NMR.