Journal
CARBOHYDRATE RESEARCH
Volume 374, Issue -, Pages 96-102Publisher
ELSEVIER SCI LTD
DOI: 10.1016/j.carres.2013.04.001
Keywords
Carbohydrate binding module; Mutation; Cellulose Molecular dynamics; Docking study
Funding
- Ministry of Education, Culture, Sports, Science and Technology, Japan
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The present study reports the systematic survey of binding free energies at the interface between a carbohydrate-binding module (CBM) and a cellulose I alpha crystal model using molecular dynamics' calculations. The two wild type CBMs (Cel7A CBM and Cel6A CBM) have been studied, as well as seven mutants of Cel7A CBM. A comparison of the experimental data for the two wild type and the four mutants CBMs (i.e., Y5A, Y5W, N29A, and Q34A) revealed that the interaction energies of Y5W and Q34A were larger than that of the wild type Cel7A CBM, whereas Y5A and N29A gave smaller values. These predicted values of the interaction energies were compared with the results observed for the adsorbing behaviors of the CBMs. (C) 2013 Elsevier Ltd. All rights reserved.
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