Structural stability of the solvated cellulose IIII crystal models: a molecular dynamics study |
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Authors: | Toshofumi Yui Sachio Hayashi |
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Institution: | (1) Department of Applied Chemistry, Faculty of Engineering, University of Miyazaki, Nishi 1-1, Gakuen kibanadai, Miyazaki 889-2192, Japan |
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Abstract: | Molecular dynamics (MD) simulations of cellulose IIII crystal models have been carried out. The crystal models were composed by either 24 or 48 cellooligomers consisting of either
20 or 40 residues and were surrounded by waters in a periodic boundary box. Two base plane types differing in a constituent
crystal lattice plane, (0 −1 0) × (0 1 0) and (1 0 0) × (0 1 0), were additionally considered. Among the resulting eight crystal
models, an overall structure conversion was observed for the seven models. The final structures had a triclinic-like chain
arrangement involving one-quarter staggering chains with respect to its axis. The successive, local transformation involving
cooperative bends in cellooligomers was observed during the structure conversion. Only the 48 × 20-mer model having the (0 −1 0)
lattice plane retained the original crystal structure throughout a 2.5-ns simulation. The MD simulations with an implicit
solvent system and a vacuum system were also performed to asses a solvent effect on the structure conversion. |
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Keywords: | Cellulose IIII Crystal modeling Molecular dynamics Structure conversion |
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