Open Access
ARTICLE
Docking and Molecular Dynamics Study of the Carbohydrate Binding Module from Trichoderma reesei Cel7A on the Surfaces of the Cellulose IIII Crystal
Toshifumi Yui1,*, Takuya Uto2
1 Faculty of Engineering, University of Miyazaki, Miyazaki, 889-2192, Japan
2 Organization for Promotion of Tenure Track, University of Miyazaki, Miyazaki, 889-2192, Japan
* Corresponding Author: Toshifumi Yui. Email: -u.ac.jp
(This article belongs to the Special Issue: Nanocellulose and Nanocellulose-Derived Functional Materials)
Journal of Renewable Materials 2020, 8(8), 863-878. https://doi.org/10.32604/jrm.2020.010830
Received 30 March 2020; Accepted 11 May 2020; Issue published 10 July 2020
Abstract
We report the systematic survey of the binding free energies at the interface between a carbohydrate binding module (CBM) of Cel7A and the cellulose
III
I crystal model using grid docking searches and molecular dynamics simulations. The two hydrophobic crystal surfaces were involved in the distinct energy
minima of the binding free energy. The complex models, each with the CBM at
the minimum energy position, stably formed in the solution state. The binding
free energies of the cellulose III
I complex models, based on both static and
dynamics states, were comparable to those of the native cellulose complex models. However, the cellulose III
I crystal had a larger binding surface, which is compatible with the observed high enzymatic activity of Cel7A for the cellulose III
I
substrate.
Keywords
Cite This Article
Yui, T., Uto, T. (2020). Docking and Molecular Dynamics Study of the Carbohydrate Binding Module from
Trichoderma reesei Cel7A on the Surfaces of the Cellulose III
I Crystal.
Journal of Renewable Materials, 8(8), 863–878. https://doi.org/10.32604/jrm.2020.010830