Development of a coarse-grained α-chitin model on the basis of MARTINI forcefield
Name
894_2015_2670_ReferencePDF.pdf
Size
735.11 KB
Format
Adobe PDF
Checksum (MD5)
076806905f772fa4ee57bc133fa4a754
Author(s)
Yu, Zechuan
Lau, Tak Bun Denvid
Date Issued
April 2015
Journal
Journal of Molecular Modeling
Publisher
Springer Berlin Heidelberg
Citation
Yu, Zechuan, and Denvid Lau. "Development of a coarse-grained α-chitin model on the basis of MARTINI forcefield."Journal of Molecular Modeling (May 2015) 21:128, pp.1-9.
Version
Author's final manuscript
Abstract
At nanoscale, atomistic simulation is widely used for investigating crystalline chitin fibers, the structural component for many biological materials. However, the longitudinal dimension of naturally occurring chitin fibers exceeds hundreds of nanometer, beyond the investigation range of all-atom simulation due to the limitation of computational power. Under this context, coarse-grained simulation is a useful alternative that facilitates the investigation of a large system. We develop a coarse-grained model for describing the structural and mechanical properties of α-chitin. The developed coarse-grained model can reasonably predict these properties. Moreover, this model is consistent with existing coarse-grained force fields for proteins. The present model of α-chitin possesses good potential and applicability in the investigation of natural chitin-based materials at the length scale of several hundred nanometers.
MIT Department
Massachusetts Institute of Technology. Department of Civil and Environmental Engineering
Terms of Use
Article is made available in accordance with the publisher's policy and may be subject to US copyright law. Please refer to the publisher's site for terms of use.
Persistent DSpace Link
DOI of Published Version
https://doi.org/10.1007/s00894-015-2670-9
