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QM/MM calculations of kinetic isotope effects in the chorismate mutase active site.
Martí S, Moliner V, Tuñón I, Williams IH. Martí S, et al. Among authors: williams ih. Org Biomol Chem. 2003 Feb 7;1(3):483-7. doi: 10.1039/b210508j. Org Biomol Chem. 2003. PMID: 12926249
QM/MM determination of kinetic isotope effects for COMT-catalyzed methyl transfer does not support compression hypothesis.
Ruggiero GD, Williams IH, Roca M, Moliner V, Tuñón I. Ruggiero GD, et al. Among authors: williams ih. J Am Chem Soc. 2004 Jul 21;126(28):8634-5. doi: 10.1021/ja048055e. J Am Chem Soc. 2004. PMID: 15250699
Computational simulation of the lifetime of the methoxymethyl cation in water. A simple model for a glycosyl cation: when is an intermediate an intermediate?
Ruiz Pernía JJ, Tuñón I, Williams IH. Ruiz Pernía JJ, et al. Among authors: williams ih. J Phys Chem B. 2010 May 6;114(17):5769-74. doi: 10.1021/jp910539j. J Phys Chem B. 2010. PMID: 20380368
Solvent effects on isotope effects: methyl cation as a model system.
Wilson PB, Weaver PJ, Greig IR, Williams IH. Wilson PB, et al. Among authors: williams ih. J Phys Chem B. 2015 Jan 22;119(3):802-9. doi: 10.1021/jp505344a. Epub 2014 Jul 17. J Phys Chem B. 2015. PMID: 25010417
QM/MM simulations for methyl transfer in solution and catalysed by COMT: ensemble-averaging of kinetic isotope effects.
Kanaan N, Ruiz Pernía JJ, Williams IH. Kanaan N, et al. Among authors: williams ih. Chem Commun (Camb). 2008 Dec 14;(46):6114-6. doi: 10.1039/b814212b. Epub 2008 Oct 29. Chem Commun (Camb). 2008. PMID: 19082090
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