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5-49: The Improved Cellulosome: Computational Modeling to Minisomes

Monday, May 4, 2009
InterContinental Ballroom (InterContinental San Francisco Hotel)
Yannick J. Bomble , Biosciences Center,, National Renewable Energy Laboratory, Golden, CO
Michael F. Crowley , Chemical and Biosciences Center, National Renewable Energy Laboratory, Golden, CO
Qi Xu , Biosciences Center, National Renewable Energy Laboratory, Golden, CO
Mark R. Nimlos , National Bioenergy Center, National Renewable Energy Laboratory, Golden, CO
Jiancong Xu , Center for Molecular Biophysics, Oak Ridge National Laboratory, Oakridge, TN
Moumita Saharay , Center for Molecular Biophysics, Oak Ridge National Laboratory, Oakridge, TN
Hong Guo , Department of Biochemistry and Cell and Molecular Biology, University of Tennessee, Knoxville, TN
John W. Brady , Department of Food Science, Cornell University, Ithaca, NY
David Wilson , Cornell University, Ithaca, NY
Jeremy C. Smith , Center for Molecular Biophysics, Oak Ridge National Laboratory, Oakridge, TN
Shi-you Ding , Chemical and Biosciences Center,, National Renewable Energy Laboratory, Golden, CO
Michael E. Himmel , Chemical and Biosciences Center,, National Renewable Energy Laboratory, Golden, CO
The first coarse grained model to study the formation and function of the cellulosome was developed within CHARMM. Some of the binding constants between cohesins and dockerins were derived from all-atom simulations. This study aims at understanding the mechanisms involved in the sequential binding of the cellulosomal enzymes on the scaffold of C. thermocellum. Individual subdomains were also studied with CHARMM and Amber on cellulose surfaces or with individual cellulose chains. These domains include, catalytic domains, carbohydrate binding domains, and fibronectins. All five cellulosomal fibronectins (Fn3) of C. thermocellum have been identified, overexpressed and purified, the crystal structure of one of them has been solved, and this provided experimental structure for the computational modeling of cellulosomal Fn3 function.
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