Atomistic Simulation of Lignocellulosic Biomass and Associated Cellulosomal Protein Complexes

Journal Article · Fri Jan 01 04:00:00 EST 2010 · ACS Publications

DOI:https://doi.org/10.1021/bk-2010-1052.ch003· OSTI ID:1038815

Petridis, Loukas ^[1]; Crowley, Michael F ^[1]; Smith, Jeremy C ^[1]

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1. ORNL

Computer simulations have been performed to obtain an atomic-level understanding of lignocellulose structure and the assembly of its associated cellulosomal protein complexes. First, a CHARMM molecular mechanics force field for lignin is derived and validated by performing a molecular dynamics simulation of a crystal of a lignin fragment molecule and comparing simulation-derived structural features with experimental results. Together with the existing force field for polysaccharides, this work provides the basis for full simulations of lignocellulose. Second, the underlying molecular mechanism governing the assembly of various cellulosomal modules is investigated by performing a novel free-energy calculation of the cohesin-dockerin dissociation. Our calculation indicates a free-energy barrier of ~17 kcal/mol and further reveals a stepwise dissociation pathway involving both the central -sheet interface and its adjacent solvent-exposed loop/turn regions clustered at both ends of the -barrel structure.

• Research Organization: Oak Ridge National Laboratory (ORNL)
• Sponsoring Organization: ORNL Program Development
• DOE Contract Number: AC05-00OR22725
• OSTI ID: 1038815
• Journal Information: ACS Publications, Journal Name: ACS Publications Vol. 1052
• Country of Publication: United States
• Language: English

Related Subjects

09 BIOMASS FUELS
BIOMASS
COMPUTERIZED SIMULATION
DISSOCIATION
FREE ENERGY
LIGNIN
POLYSACCHARIDES
PROTEINS
SIMULATION