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dc.contributor.authorTian, Boxue
dc.contributor.authorWallrapp, Frank
dc.contributor.authorKalyanaraman, Chakrapani
dc.contributor.authorZhao, Suwen
dc.contributor.authorEriksson, Leif A.
dc.contributor.authorJacobson, Matthew P.
dc.date.accessioned2018-09-20T16:26:40Z
dc.date.available2018-09-20T16:26:40Z
dc.date.issued2013-08-20
dc.identifier.citationTian, Boxue; Wallrapp, Frank; Kalyanaraman, Chakrapani; Zhao, Suwen; Eriksson, Leif A. Jacobson, Matthew P. (2013). Predicting enzyme–substrate specificity with qm/mm methods: a case study of the stereospecificity ofd-glucarate dehydratase. Biochemistry 52 (33), 5511-5513
dc.identifier.issn0006-2960,1520-4995
dc.identifier.urihttp://hdl.handle.net/10379/14159
dc.description.abstractThe stereospecificity of D-glucarate dehydratase (GlucD) is explored by QM/MM calculations. Both the substrate binding and the chemical steps of GlucD contribute to substrate specificity. Although the identification of transition states remains computationally intensive, we suggest that QM/MM computations on ground states or intermediates can capture aspects of specificity that cannot be obtained using docking or molecular mechanics methods.
dc.publisherAmerican Chemical Society (ACS)
dc.relation.ispartofBiochemistry
dc.rightsAttribution-NonCommercial-NoDerivs 3.0 Ireland
dc.rights.urihttps://creativecommons.org/licenses/by-nc-nd/3.0/ie/
dc.subjectmandelate racemase enzyme
dc.subjectd-galactonate dehydratase
dc.subjectgeneral acid catalyst
dc.subjectenolase superfamily
dc.subjectescherichia-coli
dc.subjectactive-site
dc.subjectcomputer-simulations
dc.subjectpseudomonas-putida
dc.subjectmolecular-dynamics
dc.subjectunknown function
dc.titlePredicting enzyme–substrate specificity with qm/mm methods: a case study of the stereospecificity ofd-glucarate dehydratase
dc.typeArticle
dc.identifier.doi10.1021/bi400546j
dc.local.publishedsourcehttp://europepmc.org/articles/pmc3964877?pdf=render
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