Toshifumi Yui1,*, Takuya Uto2
Journal of Renewable Materials, Vol.8, No.8, pp. 863-878, 2020, DOI:10.32604/jrm.2020.010830
- 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
IIII 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 IIII complex models, based on both static and
dynamics states, were comparable to those of the native cellulose complex More >
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