Analyzing the Distribution of Water around the Cellobiohydrolase I Linker Peptide

Cellulose, as the most abundant carbohydrate on earth, holds great potential as an alternative renewable source of transportation fuel through its hydrolysis and subsequent fermentation. Cellobiohydrolase I (CBH 1) from Trichoderma reesei is one of the most active enzymes in the hydrolysis of cellulose. CBH 1 is a multi-domain enzyme, consisting of a large catalytic module containing an active site tunnel and a small cellulose binding module, joined to one another by a 27 residue linker peptide. The goal of this work is to study the density of water around the cellulase enzyme above a cellulose surface via molecular dynamics simulations. Analysis of the water density surrounding the enzyme indicates that the sugar molecules on the linker peptide affects the water structuring around the enzyme and above the cellulose substrate.