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On the distinct binding modes of expansin and carbohydrate-binding module proteins on crystalline and nanofibrous cellulose: implications for cellulose degradation by designer cellulosomes

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dc.contributor.author Orlowski, Adam
dc.contributor.author Artzi, Lior
dc.contributor.author Cazade, Pierre-André
dc.contributor.author Gunnoo, Melissabye
dc.contributor.author Bayer, Edward A.
dc.contributor.author Thompson, Damien
dc.date.accessioned 2018-05-18T08:45:45Z
dc.date.available 2018-05-18T08:45:45Z
dc.date.issued 2018
dc.identifier.uri http://hdl.handle.net/10344/6845
dc.description peer-reviewed en_US
dc.description.abstract Transformation of cellulose into monosaccharides can be achieved by hydrolysis of the cellulose chains, carried out by a special group of enzymes known as cellulases. The enzymatic mechanism of cellulases is well described, but the role of non-enzymatic components of the cellulose-degradation machinery is still poorly understood, and difficult to measure using experiments alone. In this study, we use a comprehensive set of atomistic molecular dynamics simulations to probe the molecular details of binding of the family-3a carbohydrate-binding module (CBM3a) and the bacterial expansin protein (EXLX1) to a range of cellulose substrates. Our results suggest that CBM3a behaves in a similar way on both crystalline and amorphous cellulose, whereas binding of the dual-domain expansin protein depends on the substrate crystallinity, and we relate our computed binding modes to the experimentally measured features of CBM and expansin action on cellulose. en_US
dc.language.iso eng en_US
dc.publisher Royal Society of Chemistry en_US
dc.relation.ispartofseries Physical Chemistry Chemical Physics;20, pp. 8278-8293
dc.relation.uri http://dx.doi.org/10.1039/C7CP07764E
dc.rights © 2018 Royal Society of Chemistry. Personal use of this material is permitted. Permission from Royal Society of Chemistry must be obtained for all other uses, in any current or future media, including reprinting/republishing this material for advertising or promotional purposes, creating new collective works, for resale or redistribution to servers or lists, or reuse of any copyrighted component of this work in other works en_US
dc.subject cellulose en_US
dc.subject enzyme en_US
dc.subject carbohydrate-binding module en_US
dc.subject CBM en_US
dc.subject expansin en_US
dc.subject molecular dynamics simulations en_US
dc.subject binding free energy calculations en_US
dc.title On the distinct binding modes of expansin and carbohydrate-binding module proteins on crystalline and nanofibrous cellulose: implications for cellulose degradation by designer cellulosomes en_US
dc.type info:eu-repo/semantics/article en_US
dc.type.supercollection all_ul_research en_US
dc.type.supercollection ul_published_reviewed en_US
dc.identifier.doi 10.1039/C7CP07764E
dc.contributor.sponsor SFI en_US
dc.contributor.sponsor ERC en_US
dc.relation.projectid 604530-2 en_US
dc.relation.projectid 15/CDA/3491 en_US
dc.rights.accessrights info:eu-repo/semantics/openAccess en_US


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