Conformational analysis of lipophilic antifolates: crystal and molecular structures of 6-substituted 5-adamantyl-2,4-diaminopyrimidines by x-ray analysis and molecular mechanics calculations

1987 ◽  
Vol 109 (13) ◽  
pp. 4053-4057 ◽  
Author(s):  
Vivian Cody ◽  
Paul A. Sutton ◽  
William J. Welsh
Keyword(s):  
Conformational Analysis ◽  
Molecular Mechanics ◽  
Molecular Structures ◽  
Molecular Mechanics Calculations ◽  
X Ray ◽  
Crystal And Molecular Structures

Conformational analysis of acetylcholine and related choline esters

1996 ◽  
Vol 52 (1) ◽  
pp. 184-193 ◽  
Author(s):  
K. Frydenvang ◽  
B. Jensen
Keyword(s):  
Conformational Analysis ◽  
Molecular Mechanics ◽  
Conformational Flexibility ◽  
Accurate Information ◽  
Ammonium Ions ◽  
Molecular Mechanics Calculations ◽  
X Ray ◽  
Quaternary Ammonium Ions ◽  
Choline Esters ◽  
Mm2 Calculations

The crystal structures of carbamoylcholine [2-(carbamoyloxy)-N,N,N-trimethylethanaminium] chloride, bromide and iodide, methoxycarbonylcholine [2-(methoxycarbonyloxy)-N,N,N-trimethylethanaminium] iodide, acetylcholine [2-(acetyloxy)-N,N,N-trimethylethanaminium] chloride and succinylcholine { 2,2′-[(1,4-dioxo-1,4-butanediyl)bis(oxy)]bis(N,N,N-trimethylethanaminium)} iodide have been redetermined at 105 K in order to obtain detailed and accurate information on the geometry of choline esters and to elucidate the conformationally dependent changes of geometry. The conformational flexibility and the preferred conformations are elucidated based on results obtained from X-ray crystallographic studies and molecular mechanics (MM2) calculations. The usefulness of molecular mechanics calculations for quaternary ammonium ions is discussed.

Conformational analysis of 14-membered macrolides using x-ray crystallography and molecular mechanics calculations

1988 ◽  
Vol 110 (23) ◽  
pp. 7858-7868 ◽  
Author(s):  
Thomas H. Keller ◽  
Edward G. Neeland ◽  
Steven. Rettig ◽  
James. Trotter ◽  
Larry. Weiler
Keyword(s):  
Conformational Analysis ◽  
Molecular Mechanics ◽  
Molecular Mechanics Calculations ◽  
X Ray ◽  
X Ray Crystallography

Newμ-Oxo Octanuclear Complexes of 3d Elements Stabilized by Dialkylcarbamato Ligands. Synthesis and X-ray Crystal and Molecular Structures†

2002 ◽  
Vol 41 (11) ◽  
pp. 2814-2816 ◽  
Author(s):  
Daniela Belli Dell'Amico ◽  
Consuelo Bradicich ◽  
Fausto Calderazzo ◽  
Alessandro Guarini ◽  
Luca Labella ◽  
...  
Keyword(s):  
Molecular Structures ◽  
X Ray ◽  
Crystal And Molecular Structures ◽  
3D Elements
Sign in / Sign up

Export Citation Format

Share Document