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Items by Williams, Ian

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Number of items: 38.

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.

Lyall, C.L., Sato, M., Uosis-Martin, M., Asghar, S.F., Jones, M., Williams, I.H. and Lewis, S., 2014. C-H functionalization of sp3 centers with Aluminum : A computational and mechanistic study of the baddeley reaction of Decalin. Journal of the American Chemical Society, 136 (39), pp. 13745-13753.

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.

Ruiz Pernía, J.J. and Williams, I. H., 2012. Ensemble-averaged QM/MM kinetic isotope effects for the SN2 reaction of cyanide anions with chloroethane in DMSO solution. Chemistry - A European Journal, 18 (30), pp. 9405-9414.

Williams, I. H., 2012. Kinetic isotope effects from QM/MM subset hessians: "Cut-off" analysis for SN2 methyl transfer in solution. Journal of Chemical Theory and Computation, 8 (2), pp. 542-553.

Williams, I. H., Ruiz-Pernia, J. J. and Tunon, I., 2011. Does glycosyl transfer involve an oxacarbenium intermediate? Computational simulation of the lifetime of the methoxymethyl cation in water. Pure and Applied Chemistry, 83 (8), pp. 1507-1514.

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

Williams, I., 2010. Quantum catalysis? A comment on tunnelling contributions for catalysed and uncatalysed reactions. Journal of Physical Organic Chemistry, 23 (7), pp. 685-689.

Ruiz-Pernia, J. J., Tunon, I. and Williams, I., 2010. Computational simulation of the lifetime of the methoxymethyl cation in water. A simple model for a glycosyl cation: when is an intermediate an intermediate? Journal of Physical Chemistry B, 114 (17), pp. 5769-5774.

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. E. S., Ruggiero, G. D., Pernia, J. J. R., Greig, I. R. and Williams, I. H., 2009. Computational mutagenesis reveals the role of active-site tyrosine in stabilising a boat conformation for the substrate : QM/MM molecular dynamics studies of wild-type and mutant xylanases. Organic and Biomolecular Chemistry, 7 (3), pp. 460-468.

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.

Greig, I. R. and Williams, I. H., 2007. Glycosidase inhibitors as conformational transition state analogues. Chemical Communications

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.

Ferrer, S., Silla, E., Tunon, I., Oliva, M., Moliner, V. and Williams, I. H., 2005. Dependence of enzyme reaction mechanism on protonation state of titratable residues and QM level description: lactate dehydrogenase. Chemical Communications

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.

Ruggiero, G. D., Guy, S. J., Marti, S., Moliner, V. and Williams, I. H., 2004. Vibrational analysis of the chorismate rearrangement: relaxed force constants, isotope effects and activation entropies calculated for reaction in vacuum, water and the active site of chorismate mutase. Journal of Physical Organic Chemistry, 17 Jun-Jul (6-7), pp. 592-601.

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.

Ruggiero, G. D. and Williams, I. H., 2002. Computational study of electrophilic addition to acrylate anion: cyclic halonium is the transition structure for degenerate rearrangement of alpha-lactones. Chemical Communications

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.

Ruggiero, G. D. and Williams, I. H., 2002. Kinetic isotope effects for gas phase SN2 methyl transfer: a computational study of anionic and cationic identity reactions. Journal of the Chemical Society: Perkin Transactions 2

McCleland, C. W., Ruggiero, G. D. and Williams, I. H., 2002. Rearrangement of the 1-oxaspiro[4.5]deca-6,9-dien-8-ylium ion. Part 1. A semiempirical (AM1), density functional and ab initio molecular orbital computational study. Journal of the Chemical Society: Perkin Transactions 2

Ruggiero, G. D. and Williams, I. H., 2001. Computational investigation of the effect of alpha-alkylation on SN2 reactivity: acid-catalyzed hydrolysis of alcohols. Journal of the Chemical Society: Perkin Transactions 2

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 Sat Dec 20 07:23:51 2014 GMT.