Journal
JOURNAL OF PHYSICAL CHEMISTRY B
Volume 119, Issue 2, Pages 465-473Publisher
AMER CHEMICAL SOC
DOI: 10.1021/jp5105938
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Funding
- National Advanced Biofuels Consortium (NABC)
- Center for Nonlinear Studies
- Laboratory Directed Research and Development (LDRD) Program at Los Alamos National Laboratory (LANL)
- DOE Great Lakes Bioenergy Research Center (DOE BER Office of Science) [DE-FC02-07ER64494]
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Commercial-scale biofuel production requires a deep understanding of the structure and dynamics of its principal target: cellulose. However, an accurate description and modeling of this carbohydrate structure at the mesoscale remains elusive, particularly because of its overwhelming length scale and configurational complexity. We have derived a set of MARTINI coarse-grained force field parameters for the simulation of crystalline cellulose fibers. The model is adapted to reproduce different physicochemical and mechanical properties of native cellulose I beta. The model is able not only to handle a transition from cellulose I beta to another cellulose allomorph, cellulose IIII, but also to capture the physical response to temperature and mechanical bending of longer cellulose nanofibers. By developing the MARTINI model of a solid cellulose crystalline fiber from the building blocks of a soluble cellobiose coarse-grained model, we have provided a systematic way to build MARTINI models for other crystalline biopolymers.
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