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Molecular Modeling and Its Applications in Chiral Discrimination Mechanism

Jiang Feng, Shi Jiehua *, Yan Wei, Li Bing (College of Pharmaceutical Sciences, Zhejiang University of Technology, Hangzhou 310032)  
A review focused on the molecular modelings of the chiral recognition mechanism in the chromatography in last ten years. In these modelings, the intermolecular interactions between chiral selector and enantiomers were calculated with quantum mechanics, molecular mechanics and molecular dynamics and the various molecular modelings have been established by X ray crystallography, nuclear magnetic resonance and computer simulation in order to study chiral discrimination mechanism in the process of separation of the chiral compounds .
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