Title : Evaluating the Performance of a Non-Bonded Cu2+ Model Including Jahn-Teller Effect into the Binding of Tyrosinase Inhibitors.

Pub. Date : 2020 Jul 6

PMID : 32640730






1 Functional Relationships(s)
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1 Herein, we used a combination of computational molecular modeling techniques including molecular dynamic (MD) simulations and the linear interaction energy (LIE) model to evaluate the binding free energy of a set of analogs of kojic acid (KA) in complex with TYR. kojic acid tyrosinase Homo sapiens