Monday, May 4, 2009
5-43

Coarse-grained modeling of cellulose 1β identifies processive movement of family 1 carbohydrate-binding modules on a broken-chain surface

Lintao Bu1, Gregg T. Beckham2, Michael F. Crowley1, Christopher H. Chang1, James F. Matthews1, Yannick J. Bomble1, William S. Adney1, Michael E. Himmel1, and Mark R. Nimlos1. (1) National Renewable Energy Laboratory, 1617 Cole Blvd, Golden, CO 80401, (2) National Bioenergy Center, National Renewable Energy Laboratory, 1617 Cole Blvd, Golden, CO 80401

A coarse-grained model for the simulation of cellulose 1β was derived, in which each β-D-glucose unit is represented by three beads. The bonded interactions are derived from atomistic simulation of crystalline cellulose 1β in water, whereas the non-bonded interactions are based on modification of an existing coarse-grained model for malto-oligosaccharides to incorporate directionality into this model. When used to study the interaction of the family 1 carbohydrate-binding module (CBM1) with this cellulose surface model, the CBM “opens” as in earlier atomistic simulations. Furthermore, this cellulose 1β model produces simulations in which the CBM translates along a broken cellodextrin chain. This processive motion of CBH I has long been suggested by experimental studies, but has never before been observed in computer simulations.