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J Chem Theory Comput. 2011 Jul 12;7(7):2137-50. doi: 10.1021/ct200092t. Epub 2011 Jun 20.

Coarse-Grain Model for Glucose, Cellobiose, and Cellotetraose in Water.

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Department of Chemical Engineering, Colorado School of Mines , Golden, Colorado 80401, United States.


We present a coarse-grain (CG) simulation model for aqueous solutions of β-d-glucose, cellobiose, and cellotetraose, based on atomistic simulation data for each system. In the model, three spherical beads are used to represent glucose, and a single bead is used to represent water. For glucose, the force field is calculated using force matching by minimizing the sum of the square differences between forces calculated from atomistic and CG simulations. For cellobiose and cellotetraose, we use a hybrid method where the nonbonded interactions are obtained using force matching and the bonded interactions are obtained using Boltzmann inversion. We demonstrate excellent agreement in the structural properties between the atomistic simulations and the CG simulations. This model represents the first step in developing a CG force field for cellulose, as it is of significant interest to study cellulose behavior at much longer time and length scales relative to atomistic simulations.

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