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Evaluation of coarse-grained mapping schemes for polysaccharide chains in cellulose

TitleEvaluation of coarse-grained mapping schemes for polysaccharide chains in cellulose
Publication TypeJournal Article
Year of Publication2013
AuthorsMarkutsya, S, Devarajan, A, Baluyut, JY, Windus, TL, Gordon, MS, Lamm, MH
JournalJournal of Chemical Physics
Volume138
Pagination214108
Date Published06
Type of ArticleArticle
ISBN Number0021-9606
Accession NumberWOS:000320138900010
Keywordsalgorithms, biomolecular systems, crystal-structure, highly efficient, hydrogen-bonding system, model, molecular-dynamics simulations, neutron fiber diffraction, pretreatment, synchrotron x-ray
Abstract

models do not. This is the first time that coarse-grained models have been shown to reproduce such subtle, yet important, molecular features in a polysaccharide chain. The relative orientations between glucose residues along the polysaccharide chain are evaluated and it is found that the four-site coarse-grained model is best at reproducing the glucose-glucose conformations observed in the all-atom simulation. The success of the four-site coarse-grained model underscores the importance of decoupling the pyranose ring from the oxygen atom in the glycosidic bond when developing all-atom to coarse-grained mapping schemes for polysaccharides. (C) 2013 AIP Publishing LLC.

DOI10.1063/1.4808025
Custom 1

Gordon BER

Short TitleJ. Chem. Phys.