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Characterize the Thermodynamic Forces of Decomposing a Cellulose Microfibril


EMSL Project ID
39990

Abstract

To develop viable technologies for the enzymatic decomposition and conversion of cellulosic materials into fuels, mechanistic understanding of the molecular processes that are involved is in urgent need. The allocation from this request will be employed to characterize the thermodynamic forces of three essential processes of enzymatic cellulose decomposition: (a) peeling a glucose chain from the surface of a microfibril, (b) detaching a glucose chain from the active site of the endoglucanase I (EG1) from Trichoderma reesei, and (c) the binding of the cellulose binding domain of EG1 onto the surfaces of a cellulose microfibril. Novel reaction path optimization schemes developed by us will be used to inform suitable order parameters for free energy simulations. A proven scalable engine, NAMD, will be used for all-atom molecular dynamics simulations in explicit solvent.

Project Details

Project type
Exploratory Research
Start Date
2010-10-12
End Date
2011-10-16
Status
Closed

Team

Principal Investigator

Jhih-Wei Chu
Institution
University of California, Berkeley

Team Members

Jason Brokaw
Institution
University of California, Berkeley