QM/MM simulations for methyl transfer in solution and catalysed by COMT: ensemble-averaging of kinetic isotope effects
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Otros documentos de la autoría: Kanaan Izquierdo, Natalia; Ruiz-Pernía, José Javier; Williams, Ian H.
Metadatos
Mostrar el registro completo del ítemcomunitat-uji-handle:10234/9
comunitat-uji-handle2:10234/7013
comunitat-uji-handle3:10234/8638
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INVESTIGACIONMetadatos
Título
QM/MM simulations for methyl transfer in solution and catalysed by COMT: ensemble-averaging of kinetic isotope effectsFecha de publicación
2008Editor
Royal Society of ChemistryISSN
13597345Tipo de documento
info:eu-repo/semantics/articleVersión
info:eu-repo/semantics/publishedVersionResumen
Sampling of structures from QM/MM molecular dynamics
reveals distinct families of reactant-state conformers and yields
kinetic isotope effects for reactions in enzyme active sites and in
solution, averaged over ... [+]
Sampling of structures from QM/MM molecular dynamics
reveals distinct families of reactant-state conformers and yields
kinetic isotope effects for reactions in enzyme active sites and in
solution, averaged over thermal fluctuations of the environment,
that allows meaningful comparison of computed with experimental
values [-]
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info:eu-repo/semantics/openAccess
info:eu-repo/semantics/openAccess
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