A Simplified Molecular Mechanics Calculation of Enantioseparation of Arylpropionic Acids in Chirex 3001 Stationary Phase

A very simplified molecular mechanics calculation approach is introduced. We simply used the most stable conformations of the CSP and R- and S-enantiomers, and considered only 10-20 major CSP-solute configurations and determined the lowest energy of each configuration by manually placing the solute...

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Bibliographic Details
Published in:Journal of liquid chromatography & related technologies 2005-01, Vol.28 (1), p.17-25
Main Authors: Kang, Gyoung Won, Ko, Joung Ho, Cheong, Won Jo
Format: Article
Language:English
Subjects:
Analysis
Arylpropionic acids
Biological and medical sciences
Chiral separation
Chirex 3001
General pharmacology
Medical sciences
Molecular mechanics
Pharmacology. Drug treatments
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Summary:A very simplified molecular mechanics calculation approach is introduced. We simply used the most stable conformations of the CSP and R- and S-enantiomers, and considered only 10-20 major CSP-solute configurations and determined the lowest energy of each configuration by manually placing the solute around the CSP on a trial and error basis and by letting the system be optimized. The simplified molecular mechanics calculation of this study is somewhat useful to predict retention orders or to catch a rough figure on how differential interactions take place.
ISSN:1082-6076
1520-572X
DOI:10.1081/JLC-200038568