Structural Dynamics and Solvation a β-glucosidase in Aqueous Solutions containing Glucose

Motivation: Better understand the structural dynamics and solvation of the b-glucosidase from Humicola insolens (BGHI) in the presence of glucose. Methods: We have performed atomistic classical Molecular Dynamics (MD) simulations of BGHI at different glucose concentrations combined with a detailed examination of the both protein and solvent structures. Results: Based on the analysis conducted here, our guess is that at 125 mM, the enzyme presents better catalytic performance due to the lower entrance of glucose molecules at the active site.