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Items by Williams, Ian

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Number of items: 40.

Wilson, P. and Williams, I., 2015. Solvent Effects on Isotope Effects : Methyl Cation as a Model System. Journal of Physical Chemistry B, 119 (3), pp. 802-809.

Mhlongo, N. N., Skelton, A. A., Kruger, G., Soliman, M. E. S. and Williams, I. H., 2014. A critical survey of average distances between catalytic carboxyl groups in glycoside hydrolases. Proteins: Structure, Function, and Bioinformatics, 82 (9), pp. 1747-1755. Item availability may be restricted.

Ruiz Pernía, J. J., Ruggiero, G. D. and Williams, I. H., 2013. QM/MM kinetic isotope effects for chloromethane hydrolysis in water. Journal of Physical Organic Chemistry, 26 (12), pp. 1058-1065. Item availability may be restricted.

Williams, I. H., 2010. Catalysis: transition-state molecular recognition? Beilstein Journal of Organic Chemistry, 6, pp. 1026-1034.

Greig, I. R., Macauley, M. S., Williams, I. H. and Vocadlo, D. J., 2009. Probing synergy between two catalytic strategies in the glycoside hydrolase O-GlcNAcase using multiple linear free energy relationships. Journal of the American Chemical Society, 131 (37), pp. 13415-13422.

Soliman, M., Ruiz-Pernía, J. J., Greig, I. and Williams, I., 2009. Mechanism of glycoside hydrolysis:A comparative QM/MM molecular dynamics analysis for wild type and Y69F mutant retaining xylanases. Organic and Biomolecular Chemistry, 7 (24), pp. 5236-5244.

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.

Buchanan, J. G., Ruggiero, G. D. and Williams, I. H., 2008. Dyotropic rearrangement of alpha-lactone to beta-lactone: a computational study of small-ring halolactonisation. Organic and Biomolecular Chemistry, 6 (1), pp. 66-72.

Buis, N., French, S. A., Ruggiero, G. D., Stengel, B., Tulloch, A. A. D. and Williams, I. H., 2007. Computational investigation of mechanisms for ring-opening polymerization of epsilon-caprolactone: Evidence for bifunctional catalysis by alcohols. Journal of Chemical Theory and Computation, 3 Jan-Feb (1), pp. 146-155.

Pirinccioglu, N., Robinson, J. J., Mahon, M. F., Buchanan, J. G. and Williams, I. H., 2007. Experimental and computational evidence for alpha-lactone intermediates in the addition of aqueous bromine to disodium dimethyl-maleate and -fumarate. Organic and Biomolecular Chemistry, 5 (24), pp. 4001-4009.

Buchanan, J. G., Diggle, R. A., Ruggiero, G. D. and Williams, I. H., 2006. The Walden cycle revisited: a computational study of competitive ring closure to alpha- and beta-lactones. Chemical Communications

Williams, I. H., 2006. Theoretical simulations of free-energy relationships in proton transfer. In: Handbook of Hydrogen Transfer (Chemical and Physical Aspects of Hydrogen Transfer). Vol. 1. Wiley-VCH, Weinheim.

Marti, S., Moliner, V., Tunon, M. and Williams, I. H., 2005. Computing kinetic isotope effects for chorismate mutase with high accuracy. A new DFT/MM strategy. Journal of Physical Chemistry B, 109 (9), pp. 3707-3710.

Francisco, J. S., Lyons, J. R. and Williams, I. H., 2005. High-level ab initio studies of the structure, vibrational spectra, and energetics of S3. Journal of Chemical Physics, 123 (5).

Ruggiero, G. D., Williams, I. H., Roca, M., Moliner, V. and Tunon, I., 2005. Kinetic isotope effects for enzyme-catalyzed methyl transfer. Abstracts of Papers of the American Chemical Society, 230, U540-U541.

Ruggiero, G. D., Williams, I. H., Roca, M., Moliner, V. and Tunon, I., 2004. QM/MM determination of kinetic isotope effects for COMT-catalyzed methyl transfer does not support compression hypothesis. Journal of the American Chemical Society, 126 (28), pp. 8634-8635.

Ruggiero, G. D. and Williams, I. H., 2004. Role of vibrational entropy in enzyme catalysis. Abstracts of Papers of the American Chemical Society, 228, U246-U246.

Williams, I. H., Roca, M., Marti, S., Andres, J., Moliner, V., Tunon, I. and Bertran, J., 2004. Theoretical modelling of enzyme catalytic power: Analysis of "cratic" and electrostatic factors in catechol O-methyl transferase. Abstracts of Papers of the American Chemical Society, 227, U1021-U1021.

Marti, S., Moliner, V., Tunon, I. and Williams, I. H., 2003. QM/MM calculations of kinetic isotope effects in the chorismate mutase active site. Organic and Biomolecular Chemistry, 1 (3), pp. 483-487.

Roca, M., Martí, S., Andres, J., Moliner, V., Tuñón, I., Bertran, J. and Williams, I. H., 2003. Theoretical modelling of enzyme catalytic power: analysis of cratic and electrostatic factors in catechol O-methyl transferase. Journal of the American Chemical Society, 125, pp. 7726-7737.

Shoeib, T., Ruggiero, G. D., Siu, K. W. M., Hopkinson, A. C. and Williams, I. H., 2002. A hybrid quantum mechanical molecular mechanical method: Application to hydration free energy calculations. Journal of Chemical Physics, 117 (6), pp. 2762-2770.

Buchanan, J. G., Charlton, M. H., Mahon, M. F., Robinson, J. J., Ruggiero, G. D. and Williams, I. H., 2002. Experimental and computational studies of alpha-lactones: Structure and bonding in the three-membered ring. Journal of Physical Organic Chemistry, 15 (9), pp. 642-646.

Robinson, J. J., Buchanan, J. G., Charlton, M. H., Kinsman, R. G., Mahon, M. F. and Williams, I. H., 2001. Evidence for alpha-lactone intermediates in addition of aqueous bromine to disodium dimethyl-maleate and -fumarate. Chemical Communications

Lunn, M. D., Davidson, M. G., Mahon, M. F., Stengel, B., Williams, I. and Russell, M., 2001. Group IV metal alkoxide pre-catalysts for polyurethane synthesis. Abstracts of Papers of the American Chemical Society, 222, U615-U615.

Ruggiero, G. D. and Williams, I. H., 2001. Oxiranones: alpha-lactones or zwitterions? Insights from calculated electron density distribution analysis. Journal of the Chemical Society: Perkin Transactions 2

This list was generated on Thu Jul 2 13:39:18 2015 IST.