Chapter 5: Meso-Scale Modeling of Polysaccharides in Plant Cell Walls: An Application to Translation of CBMs on Cellulose Surface
A coarse-grained model and force field for simulating cellulose I{beta} surface (1,0,0) was derived, in which each {beta}-D-glucose unit is represented by three beads. The coarse-grained model can reproduce a stable cellulose (1,0,0) surface with an excellent agreement with an all-atom 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. This cellulose I{beta} surface model produces simulations in which the CBM translates along a broken cellodextrin chain. This processive motion of the exoglucanase cellobiohydrolase I has long been suggested by experimental studies, but has never before been observed in computer simulations.
- Research Organization:
- National Renewable Energy Lab. (NREL), Golden, CO (United States)
- Sponsoring Organization:
- USDOE Office of Energy Efficiency and Renewable Energy (EERE), Transportation Office. Bioenergy Technologies Office
- DOE Contract Number:
- AC36-08GO28308
- OSTI ID:
- 1036353
- Report Number(s):
- NREL/CH-510-48873; TRN: US201206%%241
- Country of Publication:
- United States
- Language:
- English
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