Influence of Equatorial CH⋅⋅⋅ O Interactions on Secondary Kinetic Isotope Effects for Methyl Transfer

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dc.cclicenceCC-BYen
dc.contributor.authorWilson, Philippe B.en
dc.contributor.authorWilliams, Ian H.en
dc.date.acceptance2017-01-28en
dc.date.accessioned2017-01-10T15:37:45Z
dc.date.available2017-01-10T15:37:45Z
dc.date.issued2015-02-01
dc.descriptionOpen Access articleen
dc.description.abstractDFT calculations for methyl cation complexed within a constrained cage of water molecules permit the controlled manipulation of the “axial” donor/acceptor distance and the “equatorial” distance to hydrogen-bond acceptors. The kinetic isotope effect k(CH3)/k(CT3) for methyl transfer within a cage with a short axial distance becomes less inverse for shorter equatorial C⋅⋅⋅O distances: a decrease of 0.5 Å results in a 3 % increase at 298 K. Kinetic isotope effects in AdoMet-dependent methyltransferases may be m∧odulated by CH⋅⋅⋅O hydrogen bonding, and factors other than axial compression may contribute, at least partially, to recently reported isotope-effect variations for catechol-O-methyltransferase and its mutant structures.en
dc.exception.reasonopen access articleen
dc.funderN/Aen
dc.identifier.citationWilson, P.B. and Williams,I.H. (2016) Influence of Equatorial CH⋅⋅⋅ O Interactions on Secondary Kinetic Isotope Effects for Methyl Transfer. Angewandte Chemie, 55 (9), pp. 3192-3195en
dc.identifier.doihttps://doi.org/10.1002/anie.201511708
dc.identifier.urihttp://hdl.handle.net/2086/13157
dc.language.isoenen
dc.peerreviewedYesen
dc.projectidN/Aen
dc.publisherWileyen
dc.researchinstituteLeicester Institute for Pharmaceutical Innovation - From Molecules to Practice (LIPI)en
dc.subjectIsotope Effecten
dc.subjectMethyl Cationen
dc.subjectCOMTen
dc.subjectDensity Functional Theoryen
dc.subjectCompressionen
dc.titleInfluence of Equatorial CH⋅⋅⋅ O Interactions on Secondary Kinetic Isotope Effects for Methyl Transferen
dc.typeArticleen

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