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 inJournal of liquid chromatography & related technologies Vol. 28; no. 1; pp. 17 - 25
Main Authors Kang, Gyoung Won, Ko, Joung Ho, Cheong, Won Jo
Format Journal Article
LanguageEnglish
Published Colchester Taylor & Francis Group 01.01.2005
Taylor & Francis
Subjects
Analysis
Arylpropionic acids
Biological and medical sciences
Chiral separation
Chirex 3001
General pharmacology
Medical sciences
Molecular mechanics
Pharmacology. Drug treatments
Fenoprofen
Separation
Chirex 3001
HPLC chromatography
Theoretical study
Chiral stationary phase
Ketoprofen
Mechanism
Non steroidal antiinflammatory agent
Molecular mechanics
Optical resolution
Enantiomer
Ibuprofen
Force field method
Chiral separation
Arylpropionic acids
Arylpropionic acid derivatives
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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