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dc.contributor.authorYang, Yanmeien_US
dc.contributor.authorLiu, Yangen_US
dc.contributor.authorNing, Luluen_US
dc.contributor.authorWang, Lushanen_US
dc.contributor.authorMu, Yuguangen_US
dc.contributor.authorLi, Weifengen_US
dc.identifier.citationYang, Y., Liu, Y., Ning, L., Wang, L., Mu, Y. & Li, W. (2019). Binding process and free energy characteristics of cellulose chain into the catalytic domain of cellobiohydrolase TrCel7A. Journal of Physical Chemistry B, 123(42), 8853-8860.
dc.description.abstractIt was observed in experiments that the catalytic domain (CD) of Trichoderma reesei Cel7A (TrCel7A) hydrolyzes crystalline cellulose in a processive manner, but the underlying binding mechanism is still unknown. Here, through replica-exchange molecular dynamics simulations, we find that the loading and sucking-in process of the cellulose chain into CD is entropy-driven and enthalpy-unfavorable, which firmly relate to the desolvation of the binding channel of CD. During the loading process, hydrophobic interactions play a dominant role because several aromatic residues have been identified to guide the cellulose chain processing. At the active site, a transition from enthalpy- to entropy-driven is detected for the driving force. Such a finding reveals the indispensability of the catalytic reaction of the glycosidic bond to provide the energy to drive the movements of the cellulose chain. Our study reveals the interaction pictures between the cellulose chain and TrCel7A at the atomic level, which helps better understand the catalytic mechanism of TrCel7A.en_US
dc.relation.ispartofJournal of Physical Chemistry Ben_US
dc.rights© 2019 American Chemical Society. All rights reserved.en_US
dc.subjectScience::Biological sciencesen_US
dc.titleBinding process and free energy characteristics of cellulose chain into the catalytic domain of cellobiohydrolase TrCel7Aen_US
dc.typeJournal Articleen
dc.contributor.schoolSchool of Biological Sciencesen_US
dc.subject.keywordsFree Energyen_US
dc.subject.keywordsPeptides and Proteinsen_US
dc.description.acknowledgementThis work was supported by the National Natural Science Foundation of China under Grant 11874238 and Shandong Provincial Natural Science Foundation under Grant ZR2018MA043. The authors also acknowledge the support from the Fundamental Research Funds of Shandong University and State Key Laboratory of Microbial Technology Open Projects Fund (Project No. M2017-03).en_US
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