A theoretical study of the minimum energy structures of diethystilbestrol and its analogs by molecular mechanics (MM2P), MNDO, and ab initio calculations

1986 ◽  
Vol 108 (2) ◽  
pp. 207-211 ◽  
Author(s):  
T. Darden ◽  
J. D. McKinney ◽  
K. Gottschalk ◽  
A. T. Maynard ◽  
L. G. Pedersen
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Molecular Mechanics ◽  
Theoretical Study ◽  
Minimum Energy

Hydration ofcis andtrans N-methylformamide as revealed by the use of17O-NMR, molecular mechanics, and ab initio calculations

Biopolymers ◽  
1995 ◽  
Vol 36 (4) ◽  
pp. 415-428 ◽  
Author(s):  
Ioannis P. Gerothanassis ◽  
Ioannis N. Demetropoulos ◽  
Constantina Vakka
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Molecular Mechanics
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