期刊
BIOMACROMOLECULES
卷 13, 期 9, 页码 2634-2644出版社
AMER CHEMICAL SOC
DOI: 10.1021/bm300460f
关键词
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资金
- DOE's Scientific Discovery through Advanced Computing (SciDAC) program through DOE Office of Advanced Scientific Computing Research (ASCR)
- DOE's Scientific Discovery through Advanced Computing (SciDAC) program through DOE Office of Biological and Environmental Research (BER) [FWP ERKJE84]
- Graduate School of Genome Science and Technology
- University of Tennessee, Knoxville
- MEXT
A molecular level understanding of the structure, dynamics and mechanics of cellulose fibers can aid in understanding the recalcitrance of biomass. to hydrolysis in cellulosic biofuel production. Here, a residue-scale REACH (Realistic Extension Algorithm via Covariance Hessian) coarse-grained force field was derived from all-atom molecular dynamics (MD) simulations of the crystalline I beta cellulose fibril. REACH maps the atomistic covariance matrix onto coarse-grained elastic force constants. The REACH force field was found to reproduce the positional fluctuations and low-frequency vibrational spectra from the all-atom model, allowing elastic properties of the cellulose fibril to be characterized using the coarse-grained force field with a speedup of >20 relative to atomistic MD on systems of the same size. The calculated longitudinal/transversal Young's modulus and the velocity of sound are in agreement with experiment. The persistence length of a 36-chain cellulose microcrystal was estimated to be similar to 380 mu m. Finally, the normal-mode analysis with the REACH force field suggests that intrinsic dynamics might facilitate the deconstruction of the cellulose fibril from the hydrophobic surface.
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