Conformational analysis of β-d-fructofuranosyl-(2 → 6)-β-d-glucopyranoside by molecular mechanics (MM2) calculations

1992 ◽  
Vol 235 ◽  
pp. 1-13 ◽  
Author(s):  
Andrew L. Waterhouse ◽  
Károly Horváth ◽  
Jianhua Liu
Keyword(s):  
Conformational Analysis ◽  
Molecular Mechanics ◽  
Mm2 Calculations

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.

scholarly journals Conformational Analysis in 18-Membered Macrolactones Based on Molecular Modeling

2011 ◽  
Vol 2011 ◽  
pp. 1-5 ◽  
Author(s):  
Salah Belaidi ◽  
Dalal Harkati
Keyword(s):  
Molecular Dynamics ◽  
Molecular Modeling ◽  
Conformational Analysis ◽  
Molecular Mechanics ◽  
Conformational Flexibility ◽  
Molecular Mechanics Calculations

Conformational analysis of 18-ring membered macrolactones has been carried out using molecular mechanics calculations and molecular dynamics. A high conformational flexibility of macrolactones was obtained, and an important stereoselectivity was observed for the complexed macrolides. For 18d macrolactone, which was presented by a most favored conformer with 20.1% without complex, it was populated with 50.1% in presence of Fe(CO)3.

Conformational Analysis of the 3′-5′-Cyclic Dinucleotide d by Means of Molecular Mechanics

1990 ◽  
Vol 8 (2) ◽  
pp. 233-251 ◽  
Author(s):  
M. J.J. Blommers ◽  
H. J. Bruins Slot ◽  
G. A. van der Marel ◽  
J. H. van Boom ◽  
C. W. Hilbers
Keyword(s):  
Conformational Analysis ◽  
Molecular Mechanics ◽  
Cyclic Dinucleotide
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