DOI: 10.3390/molecules28176286 ISSN:
A Theoretical Analysis of the Differential Chemical Reaction Results Caused by Chirality Induction
Feng-Yu Zhang, Sicheng Liu, Anwei Huang, Yi-Ning Li, Xiao-Yan Liu, Peng Zhang- Chemistry (miscellaneous)
- Analytical Chemistry
- Organic Chemistry
- Physical and Theoretical Chemistry
- Molecular Medicine
- Drug Discovery
- Pharmaceutical Science
The theory of electron spin has been proposed for a century, but the study of quantum effects in biological molecules is still in its infancy. Chirality-induced spin selectivity (CISS) is a very modern theory that can explain many biochemical phenomena. In this paper, we propose a new theoretical model based on CISS theory and quantum chemistry theory, which can well explain the theoretical explanation of the chiral selectivity of chiral proteins. Moreover, this theory can predict the spin state of corresponding chiral molecules. Taking the L-DOPA and AADC enzymes as examples, this theoretical model elucidates the AADC enzyme’s chiral catalysis selectivity and successfully predicts the spin state of L-DOPA and D-DOPA’s valence electrons.