QM/MM simulations for methyl transfer in solution and catalysed by COMT: ensemble-averaging of kinetic isotope effects
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Other documents of the author: Kanaan Izquierdo, Natalia; Ruiz-Pernía, José Javier; Williams, Ian H.
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Show full item recordcomunitat-uji-handle:10234/9
comunitat-uji-handle2:10234/7013
comunitat-uji-handle3:10234/8638
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Title
QM/MM simulations for methyl transfer in solution and catalysed by COMT: ensemble-averaging of kinetic isotope effectsDate
2008Publisher
Royal Society of ChemistryISSN
13597345Type
info:eu-repo/semantics/articleVersion
info:eu-repo/semantics/publishedVersionAbstract
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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