The cello-oligosaccharide intermediates formed during enzymatic hydrolysis of cellulose are adsorbed on the cellulose crystal surface; this process hinders further action of the enzyme.  We have used a combination of AFM experiments and molecular modeling to determine the factors that govern the energetics of the process of desorption of cello-oligosaccharide molecules from the cellulose crystal surface.  Specifically, a model compound for cellobiose is attached to the AFM tip and the adhesion force between this molecule and the cellulose crystal surface is determined using AFM experiments.  These experimental force values are directly compared with molecular simulation results.  For this purpose, the mean force for the interaction between the molecule of interest and the cellulose crystal surface is determined from free energy calculations of the process of desorption of this molecule from the crystal surface.

Combined AFM and molecular modeling study of the energetics of desorption of cello-oligosaccharides from a cellulose crystal surface

245th National Meeting (2013)

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