A water molecule identified as a substrate of enzymatic hydrolysis of cellulose: A statistical-mechanics study

The water molecule as a substrate of the enzymatic hydrolysis of cellulose is identified by the 3D-RISM theory. In the figure, the spot colored green is the water molecule probed by the theory. The position of water molecule is consistent with one of the two models proposed experimentally for the reaction mechanism, that is the retention process.