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dc.contributor.authorRaich, Lluís
dc.contributor.authorRovira, Carme
dc.date.accessioned2015-06-03T10:08:17Z
dc.date.available2015-06-03T10:08:17Z
dc.date.issued2015-05-05
dc.identifier.citationRaich, Lluís; Rovira, Carme. Sugar conformations that enhance cleavage of glycosidic bonds in carbohydrate-active enzymes. A: "BSC Doctoral Symposium (2nd: 2015: Barcelona)". 2nd ed. Barcelona: Barcelona Supercomputing Center, 2015, p. 97-98.
dc.identifier.urihttp://hdl.handle.net/2099/16563
dc.description.abstractCarbohydrate-active enzymes select particular conformations of one sugar of their carbohydrate substrates to enhance catalysis. The evolution of this conformation during catalysis, known as the catalytic itinerary, is of fundamental interest in glycobiology. Here we calculate the free energy landscape of β- xylose to predict the possible catalytic itineraries of β-xylan enzymes. Our results discard one of the three catalytic itineraries proposed on the basis of X-ray structures of mutant enzymes. Additional classical and quantum mechanics/molecular mechanics (QM/MM) calculations indicate that complexes obtained from modified enzymes do not necessarily represent the structures that take place in the reaction coordinate.
dc.format.extent2 p.
dc.language.isoeng
dc.publisherBarcelona Supercomputing Center
dc.relation.ispartofBSC Doctoral Symposium (2nd: 2015: Barcelona)
dc.rightsAttribution-NonCommercial-NoDerivs 3.0 Spain
dc.rights.urihttp://creativecommons.org/licenses/by-nc-nd/3.0/es/
dc.subjectÀrees temàtiques de la UPC::Informàtica::Arquitectura de computadors
dc.subjectÀrees temàtiques de la UPC::Enginyeria química::Química orgànica
dc.subject.lcshHigh performance computing
dc.subject.lcshSupercomputers
dc.subject.lcshEnzyme kinetics
dc.subject.lcshSugar
dc.subject.lcshGlycosidases
dc.titleSugar conformations that enhance cleavage of glycosidic bonds in carbohydrate-active enzymes
dc.typeConference report
dc.subject.lemacCàlcul intensiu (Informàtica)
dc.subject.lemacSupercomputadors
dc.subject.lemacCinètica enzimàtica
dc.subject.lemacSucre
dc.subject.lemacGlicosidases
dc.rights.accessOpen Access
local.citation.authorRaich, Lluís; Rovira, Carme
local.citation.pubplaceBarcelona
local.citation.publicationNameBSC Doctoral Symposium (2nd: 2015: Barcelona)
local.citation.startingPage97
local.citation.endingPage98
local.citation.edition2nd


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Except where otherwise noted, content on this work is licensed under a Creative Commons license : Attribution-NonCommercial-NoDerivs 3.0 Spain