A Coarse-Grained Model for Molecular Dynamics Simulations of Native Cellulose
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
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.
IdentifiersURN: urn:nbn:se:kth:diva-31624DOI: 10.1021/ct100489zISI: 000287991300024ScopusID: 2-s2.0-79952606527OAI: oai:DiVA.org:kth-31624DiVA: diva2:406039
QC 201103242011-03-242011-03-212012-03-19Bibliographically approved