title: The study of chiral discrimination of organophosphonate derivatives on pirkle type chiral stationary phase by molecular modeling.
abstract: Molecular modeling and molecular dynamics (MD) have been used to study the chiral discrimination and interaction energy of organophosphonate in N-(3,5-dinitrobenzoyl)-S-leucine chiral stationary phase (CSP). The elution order of the enantiomers can be predicted from the interaction energy. Quantitative structure-retention relationship (QSRR) has also been used as an alternative method to confirm the elution order of enantiomers. Molecular mechanics (MM), molecular dynamics and QSRR proved to be useful methods to study chiral discrimination.
authors.affiliation: Shandong Key Laboratory of Chemical Function Materials, Shandong Normal University, Jinan 250014, PR China; Department of Chemistry, Shandong University, Jinan 250100, PR China.
authors.forename: Guo-Sheng
authors.initials: GS
authors.lastname: Yang
authors.forename: Shi-Ling
authors.initials: SL
authors.lastname: Yuan
authors.forename: Xian-Jie
authors.initials: XJ
authors.lastname: Lin
authors.forename: Zhong-Nan
authors.initials: ZN
authors.lastname: Qi
authors.forename: Cheng-Bu
authors.initials: CB
authors.lastname: Liu
authors.forename: Hassan Y
authors.initials: HY
authors.lastname: Aboul-Enein
authors.forename: Guy
authors.initials: G
authors.lastname: Félix