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QM/MM simulations for methyl transfer in solution and catalysed by COMT: ensemble-averaging of kinetic isotope effects


Reference:

Kanaan, N., Ruiz-Pernía, J. J. and Williams, I. H., 2008. QM/MM simulations for methyl transfer in solution and catalysed by COMT: ensemble-averaging of kinetic isotope effects. Chemical Communications, 2008 (46), pp. 6114-6116.

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      Official URL:

      http://dx.doi.org/10.1039/B814212B

      Abstract

      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

      Details

      Item Type Articles
      CreatorsKanaan, N., Ruiz-Pernía, J. J. and Williams, I. H.
      DOI10.1039/B814212B
      DepartmentsFaculty of Science > Chemistry
      RefereedYes
      StatusPublished
      ID Code28219

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