Change search
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • harvard1
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • Other style
More styles
Language
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Other locale
More languages
Output format
  • html
  • text
  • asciidoc
  • rtf
A Coarse-Grained Model for Molecular Dynamics Simulations of Native Cellulose
KTH, School of Chemical Science and Engineering (CHE), Centres, Wallenberg Wood Science Center.ORCID iD: 0000-0001-6732-2571
KTH, School of Chemical Science and Engineering (CHE), Centres, Wallenberg Wood Science Center.ORCID iD: 0000-0001-5818-2378
2011 (English)In: Journal of Chemical Theory and Computation, ISSN 1549-9618, E-ISSN 1549-9626, Vol. 7, no 3, 753-760 p.Article in journal (Refereed) Published
Abstract [en]

We have constructed a coarse-grained model of crystalline cellulose to be used in molecular dynamics simulations. Using cellobiose from the recently published MARTINI coarse-grained force field for carbohydrates [Lopez, C. A. et al. J. Chem. Theory Comput. 2009, 5, 3195-3210] as a starting point, we have reparameterized the nonbonded interactions to reproduce the partitioning free energies between water and cyclohexane for a series of cellooligomers, cellobiose through cellopentaose. By extrapolating the model to longer cellooligomers, and by assigning special cellulose cellulose nonbonded interactions, we obtain a model which gives a stable, ordered structure in water that closely resembles the crystal structure of cellulose I beta. Furthermore, the resulting model is compatible with an existing coarse-grained force field for proteins. This is demonstrated by a simulation of the motion of the carbohydrate-binding domain of the fungal cellulase Cel7A from Trichoderma reesei on a crystalline cellulose surface. The diffusion coefficient at room temperature is calculated at D-1 = 3.1 x 10(-11) cm(2) s(-1), which is in good agreement with experimental numbers.

Place, publisher, year, edition, pages
2011. Vol. 7, no 3, 753-760 p.
National Category
Chemical Sciences
Identifiers
URN: urn:nbn:se:kth:diva-31624DOI: 10.1021/ct100489zISI: 000287991300024Scopus ID: 2-s2.0-79952606527OAI: oai:DiVA.org:kth-31624DiVA: diva2:406039
Note
QC 20110324Available from: 2011-03-24 Created: 2011-03-21 Last updated: 2017-12-11Bibliographically approved

Open Access in DiVA

No full text

Other links

Publisher's full textScopus

Authority records BETA

Wohlert, JakobBerglund, Lars A.

Search in DiVA

By author/editor
Wohlert, JakobBerglund, Lars A.
By organisation
Wallenberg Wood Science Center
In the same journal
Journal of Chemical Theory and Computation
Chemical Sciences

Search outside of DiVA

GoogleGoogle Scholar

doi
urn-nbn

Altmetric score

doi
urn-nbn
Total: 95 hits
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • harvard1
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • Other style
More styles
Language
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Other locale
More languages
Output format
  • html
  • text
  • asciidoc
  • rtf