Jaroslav V. Burda

Reaction of Cysteine and Selenocysteine with a Model Au(I)-N-Heterocyclic Carbene Complex: A QM and QM/MM MD Comparative Study

Abstract The substitution reaction of a model Au(I)-N-heterocyclic carbene (NHC) complex with cysteine and selenocysteine represents a key elementary step in the inhibition mechanism of thioredoxin reductase by gold-based metallodrugs. We present a systematic quantum-mechanical (...