title: Folded-chain structure of cellulose II suggested by molecular dynamics simulation.
abstract: We investigated the possibility of a folded-chain crystal of the cellulose II polymorph by molecular dynamics (MD) simulation. The molecular direction of cellulose chains in cellulose II is anti-parallel, which allows the crystal to have folded-chain packing. It is impossible for cellulose I to form such a structure due to its parallel up assembly. The folded-chain crystal of the cellulose II polymorph was suggested based on the following results: (1) the glucose residue with boat and skew boat ring conformations enabled the cellulose chain to form a hairpin turn; (2) the lattice parameters of the folded-chain crystal and original crystal were almost the same (deviations in the a, b, and γ parameters of both crystals were within 3%); (3) the folded-chain molecular sheet was as stable in a water medium as the extended-chain molecular sheet, and structural parameters such as the hydrogen bonding system and side chain conformation of both molecular sheets were almost the same, indicating that the folded-chain molecular sheet is an initial structure during crystallization of the folded-chain crystal.
authors.affiliation: Faculty of Home Economics, Kobe Women's University, Higashisuma Suma-ku, Kobe 654-8585, Japan. yamane@suma.kobe-wu.ac.jp
authors.forename: Chihiro
authors.initials: C
authors.lastname: Yamane
authors.forename: Hitomi
authors.initials: H
authors.lastname: Miyamoto
authors.forename: Daichi
authors.initials: D
authors.lastname: Hayakawa
authors.forename: Kazuyoshi
authors.initials: K
authors.lastname: Ueda
mesh_terms: D002236:Carbohydrate Conformation; D002482:Cellulose / Q000031:analogs & derivatives / Q000737:chemistry*; D008958:Models, Molecular; D056004:Molecular Dynamics Simulation
chemical_list: D002482:Cellulose
keywords: Folded chain; Molecular dynamics (MD) simulation; Molecular sheet; Regenerated cellulose; Ring conformation; Structure formation mechanism