論文

査読有り
2020年

Docking and molecular dynamics study of the carbohydrate binding module from trichoderma reesei cel7a on the surfaces of the cellulose iii<inf>i</inf> crystal

Journal of Renewable Materials
  • Toshifumi Yui
  • ,
  • Takuya Uto

8
8
開始ページ
863
終了ページ
878
記述言語
英語
掲載種別
研究論文(学術雑誌)
DOI
10.32604/jrm.2020.010830

© 2020, Tech Science Press. All rights reserved. We report the systematic survey of the binding free energies at the inter-face between a carbohydrate binding module (CBM) of Cel7A and the cellulose IIII crystal model using grid docking searches and molecular dynamics simula-tions. 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 complexmodels,basedonbothstaticand dynamics states, were comparable to those of the native cellulose complex mod-els. However, the cellulose IIII crystal had a larger binding surface, which is com-patible with the observed high enzymatic activity of Cel7A for the cellulose IIII substrate.

リンク情報
DOI
https://doi.org/10.32604/jrm.2020.010830
Scopus
https://www.scopus.com/inward/record.uri?partnerID=HzOxMe3b&scp=85090679725&origin=inward
Scopus Citedby
https://www.scopus.com/inward/citedby.uri?partnerID=HzOxMe3b&scp=85090679725&origin=inward
ID情報
  • DOI : 10.32604/jrm.2020.010830
  • ISSN : 2164-6325
  • eISSN : 2164-6341
  • SCOPUS ID : 85090679725

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