Document Detail

Molecular dynamics simulations of solvated crystal models of cellulose I(alpha) and III(I).
MedLine Citation:
PMID:  17286383     Owner:  NLM     Status:  MEDLINE    
Swelling behaviors of cellulose I(alpha) and III(I) crystals have been studied using molecular dynamics simulations of the solvated finite-crystal models. The typical crystal models consisted of 48 x 10-mer chains. For the cellulose I(alpha) crystal, models consisting of different numbers of chains and chain lengths were also studied. The structural features of the swollen crystal models, including the cellulose I(beta) crystal model reported previously, were compared. A distinct right-handed twist was observed for models of the native cellulose crystals (cellulose I(alpha) and I(beta)), with a greater amount of twisting observed for the I(alpha) crystal model. Although the amount of twist decreased with increasing dimensions of the cellulose I(alpha) crystal model, the relative changes in twist angle suggest that considerable twist would arise in a crystal model of the actual dimensions. In contrast to the swelling behavior of crystal models of the native cellulose, the cellulose III(I) crystal model exhibited local, gradual disordering at the corner of the reducing end. Comparison of the lattice energies indicated that the cellulose chains of the I(beta) crystal were packed in the most stable fashion, whereas those of the I(alpha) and III(I) crystals were in a metastable state, which is consistent with the crystallization behaviors observed. Upon heating of the native cellulose crystal models, the chain sheets of the I(alpha) model showed a continuous increase in twist angle, suggesting weaker intersheet interactions in this model. The swollen crystal models of cellulose I(alpha) and III(I) reproduce well the representative structural features observed in the corresponding crystal structures. The crystal model twist thus characterizes the swelling behavior of the native cellulose crystal models, which seems to be related to the insolubility of the crystals.
Toshifumi Yui; Sachio Hayashi
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Publication Detail:
Type:  Journal Article; Research Support, Non-U.S. Gov't     Date:  2007-02-08
Journal Detail:
Title:  Biomacromolecules     Volume:  8     ISSN:  1525-7797     ISO Abbreviation:  Biomacromolecules     Publication Date:  2007 Mar 
Date Detail:
Created Date:  2007-03-12     Completed Date:  2007-07-11     Revised Date:  -    
Medline Journal Info:
Nlm Unique ID:  100892849     Medline TA:  Biomacromolecules     Country:  United States    
Other Details:
Languages:  eng     Pagination:  817-24     Citation Subset:  IM    
Department of Applied Chemistry, University of Miyazaki, Nishi 1-1, Gakuen-kibanadai, Miyazaki 889-2192, Japan.
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MeSH Terms
Biochemistry / methods
Cellulose / chemistry*
Computer Simulation
Hydrogen Bonding
Macromolecular Substances*
Models, Chemical
Models, Molecular
Molecular Conformation
Reg. No./Substance:
0/Macromolecular Substances; 9004-34-6/Cellulose

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