Density functional theory study on vibrational circular dichroism as a tool for analysis of intermolecular systems: (1:1) cysteine-water complex conformations.


This paper presents a discussion of the interaction energies for selected conformers of chiral l-cysteine and their (1:1) complexes with water at the B3LYP/aug-cc-pVDZ level. From among more than forty calculated 1:1 complexes three groups of complexes were singled out and examined by the B3LYP/aug-cc-pVDZ calculated vibrational circular dichroism (VCD… (More)


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