“…Even though the interaction of gold carbene compounds with many proteins (for example, TrxR, phosphatases, glutathione reductases, serum albumin, Atox-1, or thaumatin) has now been widely examined [1,7,17,19,25,28,29,30,36,37,38,39,40,41,42,43,44], their detailed mechanisms of reaction with protein side chains are still lacking. In this study, we compute the reactivity of the neutral Au(I)NHC complex (Me 2 Imy)AuCl, or IMeAuCl, with water, and with the main binding sites in a protein or a polypeptide, i.e., the side chains of arginine, aspartic acid, asparagine, cysteine, glutamic acid, glutamine, histidine, lysine, methionine, and selenocysteine residue, and the N-terminal group.…”