@inbook{bde1c910c8874c7f98ceed79bb2843ee,
title = "Chapter 5: Meso-Scale Modeling of Polysaccharides in Plant Cell Walls: An Application to Translation of CBMs on Cellulose Surface",
abstract = "A coarse-grained model and force field for simulating cellulose Iβ surface (1,0,0) was derived, in which each β-D-glucose unit is represented by three beads. The coarse-grained model can reproduce a stable cellulose (1,0,0) surface with an excellent agreement with an all-atom model. When used to study the interaction of the family 1 carbohydrate-binding module (CBM1) with this cellulose surface model, the CBM {"}opens{"} as in earlier atomistic simulations. This cellulose Iβ surface model produces simulations in which the CBM translates along a broken cellodextrin chain. This processive motion of the exoglucanase cellobiohydrolase I has long been suggested by experimental studies, but has never before been observed in computer simulations.",
keywords = "biomass, cellobiohydrolase, cellulose, polysaccharides",
author = "Lintao Bu and Himmel, {Michael E.} and Nimlos, {Mark R.}",
year = "2010",
month = dec,
day = "14",
doi = "10.1021/bk-2010-1052.ch005",
language = "American English",
isbn = "9780841225718",
series = "ACS Symposium Series",
publisher = "American Chemical Society",
pages = "99--117",
booktitle = "Computational Modeling in Lignocellulosic Biofuel Production",
address = "United States",
}