Molecular dynamics , chiral recognition studies

Various endeavors have been undertaken to get insight into the 3D selector-selectand complex structures and to elucidate chiral recognition mechanisms of cinchonan carbamate selectors for a few model selectands (in particular, DNB-Leu). Such studies comprised NMR [92-94], ET-IR [94-96], X-ray diffraction [33,59,92,94], and molecular modeling investigations (the latter focusing on molecular dynamics [92,93,97], and 3D-QSAR CoMFA studies [98]). 

Dodziuk H, Ejchart A, Lukin O, Vysotsky MO. H and C NMR and molecular dynamics study of chiral recognition of camphor enantiomers by a-cyclodextrin. J. Org. Chem. 1999 64 1502 1507. 

Mizuno.Y., Aida,T.,Yamaguchi, K., Chirality-Memory Molecule Crystallographic and Spectroscopic Studies on Dynamic Molecular Recognition Events by Fully Substituted Chiral Porphyrins,... 

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