Effect of the protein ligand in DMSO reductase studied by computational methods

The effect of varying the protein-derived ligand in dimethyl sulfoxide reductase (serine, cysteine, selenocysteine, OH−, O2-, SH−, or S2-) has been studied by density-functional theory. The five ligands with a single negative charge give similar results, whereas O2- and S2- give differing mechanisms and much higher barriers.185