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REACH coarse-grained simulation of a cellulose fiber.

Dennis C Glass¹, Kei Moritsugu, Xiaolin Cheng

¹UT/ORNL Center for Molecular Biophysics, Oak Ridge National Laboratory, P.O. Box 2008 Oak Ridge, Tennessee 37831-6309, USA.

Biomacromolecules

|September 4, 2012

Summary

Researchers developed a coarse-grained force field (REACH) to efficiently study cellulose fiber mechanics. This method accelerates simulations, aiding biomass deconstruction for biofuel production.

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Area of Science:

Biophysics
Materials Science
Computational Chemistry

Background:

Understanding cellulose fiber mechanics is crucial for efficient biomass hydrolysis in cellulosic biofuel production.
Cellulose recalcitrance to hydrolysis presents a significant challenge in biofuel development.

Purpose of the Study:

To develop a residue-scale coarse-grained force field (REACH) for accurate simulation of cellulose fiber structure, dynamics, and mechanics.
To enable faster and more efficient characterization of cellulose properties compared to all-atom molecular dynamics.

Main Methods:

Derived a REACH coarse-grained force field from all-atom molecular dynamics simulations of crystalline Iβ cellulose fibrils.
Mapped atomistic covariance matrices onto coarse-grained elastic force constants.
Utilized normal-mode analysis to investigate cellulose fibril dynamics.

Main Results:

The REACH force field accurately reproduced positional fluctuations and vibrational spectra from all-atom models.
Achieved a speedup of >20x compared to atomistic molecular dynamics for systems of the same size.
Calculated elastic properties (Young's modulus, velocity of sound) agreed with experimental data.
Estimated persistence length of a cellulose microcrystal at ~380 μm.

Conclusions:

The REACH force field provides an efficient and accurate method for studying cellulose fiber mechanics at the molecular level.
Intrinsic dynamics of cellulose fibrils may play a role in their deconstruction from hydrophobic surfaces.
This approach can advance understanding of biomass recalcitrance and improve cellulosic biofuel production.