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Ab Initio Study of Molecular Interactions in Cellulose I alpha

TitleAb Initio Study of Molecular Interactions in Cellulose I alpha
Publication TypeJournal Article
Year of Publication2013
AuthorsDevarajan, A, Markutsya, S, Lamm, MH, Cheng, XL, Smith, JC, Baluyut, JY, Kholod, Y, Gordon, MS, Windus, TL
JournalJournal of Physical Chemistry B
Volume117
Pagination10430-10443
Date Published09
Type of ArticleArticle
ISBN Number1520-6106
Accession NumberWOS:000330161200009
Keywordsacetobacter-xylinum, bacterial, biofuels, biomass recalcitrance, cellulose, crystal models, dynamics simulations, electron-microscopy, force-field, microfibril twist, orbital method, production
Abstract

g that the relative orientation of the residues is as important as the hydrogen bond network in strengthening the interaction between the residues.

DOI10.1021/jp406266u
Custom 1

Multiscale Approach Biomass