Zhang, F.-Y.; Liu, S.; Huang, A.; Li, Y.-N.; Liu, X.-Y.; Zhang, P. A Theoretical Analysis of the Differential Chemical Reaction Results Caused by Chirality Induction. Molecules2023, 28, 6286.
Zhang, F.-Y.; Liu, S.; Huang, A.; Li, Y.-N.; Liu, X.-Y.; Zhang, P. A Theoretical Analysis of the Differential Chemical Reaction Results Caused by Chirality Induction. Molecules 2023, 28, 6286.
Zhang, F.-Y.; Liu, S.; Huang, A.; Li, Y.-N.; Liu, X.-Y.; Zhang, P. A Theoretical Analysis of the Differential Chemical Reaction Results Caused by Chirality Induction. Molecules2023, 28, 6286.
Zhang, F.-Y.; Liu, S.; Huang, A.; Li, Y.-N.; Liu, X.-Y.; Zhang, P. A Theoretical Analysis of the Differential Chemical Reaction Results Caused by Chirality Induction. Molecules 2023, 28, 6286.
Abstract
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 L-DOPA and AADC enzyme as examples, this theoretical model solves the theoretical explanation of AADC enzyme's chiral catalysis selectivity problem and successfully predicts the spin state of L-DOPA and D-DOPA's valence electrons.
Computer Science and Mathematics, Mathematical and Computational Biology
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