Coarse-grained molecular dynamics simulations of α-1,3-glucan

Beltran-Villegas, Daniel J.; Intriago, Daniel; Kim, Kyle H. C.; Behabtu, Natnael; Londono, J. David; Jayaraman, Arthi

doi:10.1039/C9SM00580C

Title: Coarse-grained molecular dynamics simulations of α-1,3-glucan

Journal Article · 12 June 2019 · Soft Matter

DOI: https://doi.org/10.1039/C9SM00580C · OSTI ID:1514756

^[1]; Intriago, Daniel ^[1]; Kim, Kyle H. C. ^[2]; Behabtu, Natnael ^[2]; Londono, J. David ^[3];

^[4]

Dept. of Chemical and Biomolecular Engineering, University of Delaware, Newark, USA
Biomaterials, DuPont Industrial Biosciences, DowDuPont Specialty Products Division, Wilmington, USA
Science and Innovation, DuPont Specialty Products, DowDuPont Specialty Products Division, Wilmington, USA
Dept. of Chemical and Biomolecular Engineering, University of Delaware, Newark, USA, Dept. of Materials Science and Engineering, University of Delaware

In this work we present a coarse-grained model for α-1,3-glucan that captures hydrogen bonding directionality and polysaccharide monomer structure.

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Sponsoring Organization:: USDOE

Grant/Contract Number:: SC0017753

OSTI ID:: 1514756

Journal Information:: Soft Matter, Journal Name: Soft Matter Journal Issue: 23 Vol. 15; ISSN SMOABF; ISSN 1744-683X

Publisher:: Royal Society of Chemistry (RSC)Copyright Statement

Country of Publication:: United Kingdom

Language:: English

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