Ian Williams

Prof

  • WESSEX HOUSE 1.19

Accepting PhD Students

1974 …2020
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Research Output 1974 2020

2020
1 Downloads (Pure)

Computational simulation of mechanism and isotope effects on acetal heterolysis as a model for glycoside hydrolysis.

Williams, I., Glancy, J. H., Lee, D. M. & Read, E. O., 1 Jan 2020, In : Pure and Applied Chemistry. 92, 1, p. 75-84

Research output: Contribution to journalArticle

Open Access
2019
4 Downloads (Pure)

The transition state and cognate concepts

Tuñón, I. & Williams, I. H., 2019, Advances in Physical Organic Chemistry. Williams, I. H. & Williams, N. H. (eds.). Elsevier Academic Press Inc, Vol. 53. p. 29-68 40 p. (Advances in Physical Organic Chemistry; vol. 53).

Research output: Chapter in Book/Report/Conference proceedingChapter

File
2018
1 Citation (Scopus)
52 Downloads (Pure)

Computational Modeling of a Caged Methyl Cation: Structure, Energetics, and Vibrational Analysis

Wilson, P. B. & Williams, I. H., 8 Feb 2018, In : Journal of Physical Chemistry A. 122, 5, p. 1432-1438 7 p.

Research output: Contribution to journalArticle

Open Access
File
Cations
methylidyne
cations
Stretching
Water
17 Citations (Scopus)
34 Downloads (Pure)

Insights on the origin of catalysis on glycine N-methyltransferase from computational modeling.

Swiderek, K., Tunon, I., Williams, I. & Moliner, V., 28 Mar 2018, In : Journal of the American Chemical Society. 140, 12, p. 4327-4334 8 p.

Research output: Contribution to journalArticle

Open Access
File
2017
2 Citations (Scopus)
28 Downloads (Pure)

A computational study of the influence of methyl substituents on competitive ring closure to α- and β-lactones

Williams, I. & Wilson, P., 14 Sep 2017, In : Organic and Biomolecular Chemistry. 15, 34, p. 7235-7240 6 p.

Research output: Contribution to journalArticle

Open Access
File
Lactones
closures
continuums
rings
Gibbs free energy

Preface

Williams, N. H. & Williams, I. H., 1 Dec 2017, In : Advances in Physical Organic Chemistry. 51, p. ix-x

Research output: Contribution to journalEditorial

6 Citations (Scopus)

SULISO: The Bath suite of vibrational characterization and isotope effect calculation software

Williams, I. & Wilson, P., 2017, In : SoftwareX. 6, p. 1-6 6 p.

Research output: Contribution to journalArticle

Open Access
Isotopes
Earth sciences
Atoms
Vibrational spectra
Set theory
2016
12 Citations (Scopus)

Influence of equatorial CH⋅⋅⋅O interactions on secondary kinetic isotope effects for methyl transfer

Wilson, P. B. & Williams, I. H., 24 Feb 2016, In : Angewandte Chemie. 128, 9, p. 3244-3247

Research output: Contribution to journalArticle

Open Access
Isotopes
Catechol O-Methyltransferase
S-Adenosylmethionine
Methyltransferases
Hydrogen Bonding
1 Citation (Scopus)

Kinetic isotope effects

Williams, I. H. & Wilson, P. B., Sep 2016, Simulating Enzyme Reactivity: Computational Methods in Enzyme Catalysis. Tunon, I. & Moliner, V. (eds.). Cambridge, U. K..: Royal Society of Chemistry, p. 150-184

Research output: Chapter in Book/Report/Conference proceedingChapter

Isotopes
Kinetics
Quantum theory
Enzymes
Gases
49 Citations (Scopus)
114 Downloads (Pure)
Open Access
File
Oxazolidinones
Ruthenium
Alkenylation
Isotopes
Kinetics
2015
6 Citations (Scopus)
Pulse code modulation
Vacuum
Isotopes
isotope effect
Cations
5 Citations (Scopus)

Dynamics of the thumb-finger regions in a GH11 xylanase Bacillus circulans: comparison between the Michaelis and covalent intermediate

Mhlongo, N. N., Ebrahim, M., Skelton, A. A., Kruger, H. G., Williams, I. H. & Soliman, M. E. S., 11 Sep 2015, In : RSC Advances. 5, 100, p. 82381-82394 14 p.

Research output: Contribution to journalArticle

Bacilli
Flaps
Enzymes
Substrates
Covalent bonds

Preface

Williams, I. H. & Williams, N. H., 1 Dec 2015, In : Advances in Physical Organic Chemistry. 49, p. ix-x

Research output: Contribution to journalEditorial

7 Citations (Scopus)

Solvent Effects on Isotope Effects: Methyl Cation as a Model System

Wilson, P. & Williams, I., 22 Jan 2015, In : Journal of Physical Chemistry B. 119, 3, p. 802-809

Research output: Contribution to journalArticle

Isotopes
Positive ions
Solvation
Molecular dynamics
Permittivity
2014
10 Citations (Scopus)
79 Downloads (Pure)

A critical survey of average distances between catalytic carboxyl groups in glycoside hydrolases

Mhlongo, N. N., Skelton, A. A., Kruger, G., Soliman, M. E. S. & Williams, I. H., Sep 2014, In : Proteins: Structure, Function, and Bioinformatics. 82, 9, p. 1747-1755

Research output: Contribution to journalArticle

Open Access
File
Glycoside Hydrolases
Surveys and Questionnaires
Patient Selection
Catalytic Domain
X-Rays
2 Citations (Scopus)
96 Downloads (Pure)

C-H functionalization of sp3 centers with Aluminum: A computational and mechanistic study of the baddeley reaction of Decalin

Lyall, C. L., Sato, M., Uosis-Martin, M., Asghar, S. F., Jones, M., Williams, I. H. & Lewis, S., 1 Oct 2014, In : Journal of the American Chemical Society. 136, 39, p. 13745-13753 9 p.

Research output: Contribution to journalArticle

Open Access
File
Aluminum
Hydrides
Friedel-Crafts reaction
Ions
Alkenes

Preface

Williams, I. H. & Williams, N. H., 1 Dec 2014, In : Advances in Physical Organic Chemistry. 48, C, p. ix-x

Research output: Contribution to journalEditorial

2013

Preface

Williams, I. H. & Williams, N. H., 1 Dec 2013, Advances in Physical Organic Chemistry. Elsevier Academic Press Inc, p. ix-x 2 p. (Advances in Physical Organic Chemistry; vol. 47).

Research output: Chapter in Book/Report/Conference proceedingForeword/postscript

Preface

Williams, I. H., 1 Jan 2013, In : Pure and Applied Chemistry. 85, 10

Research output: Contribution to journalEditorial

Open Access
1 Citation (Scopus)
101 Downloads (Pure)

QM/MM kinetic isotope effects for chloromethane hydrolysis in water

Ruiz Pernía, J. J., Ruggiero, G. D. & Williams, I. H., Dec 2013, In : Journal of Physical Organic Chemistry. 26, 12, p. 1058-1065 8 p.

Research output: Contribution to journalArticle

Open Access
File
Methyl Chloride
Isotopes
isotope effect
hydrolysis
Hydrolysis
2012
12 Citations (Scopus)
109 Downloads (Pure)

Ensemble-averaged QM/MM kinetic isotope effects for the SN2 reaction of cyanide anions with chloroethane in DMSO solution

Ruiz Pernía, J. J. & Williams, I. H., 23 Jul 2012, In : Chemistry - A European Journal. 18, 30, p. 9405-9414 10 p.

Research output: Contribution to journalArticle

Open Access
File
Ethyl Chloride
Cyanides
Dimethyl Sulfoxide
Isotopes
Anions
13 Citations (Scopus)
100 Downloads (Pure)
Open Access
File
Isotopes
isotope effect
set theory
cut-off
S-Adenosylmethionine

Preface

Williams, I. H. & Williams, N. H., 5 Nov 2012, Advances in Physical Organic Chemistry. Williams, I. & Williams, N. (eds.). p. ix-x 2 p. (Advances in Physical Organic Chemistry; vol. 46).

Research output: Chapter in Book/Report/Conference proceedingForeword/postscript

2011
7 Citations (Scopus)
102 Downloads (Pure)

Does glycosyl transfer involve an oxacarbenium intermediate? Computational simulation of the lifetime of the methoxymethyl cation in water

Williams, I. H., Ruiz-Pernia, J. J. & Tunon, I., 2011, In : Pure and Applied Chemistry. 83, 8, p. 1507-1514 8 p.

Research output: Contribution to journalArticle

File
Cations
Positive ions
Water
Free energy
Molecular dynamics
2010
6 Citations (Scopus)
89 Downloads (Pure)

Catalysis: transition-state molecular recognition?

Williams, I. H., 3 Nov 2010, In : Beilstein Journal of Organic Chemistry. 6, p. 1026-1034 9 p.

Research output: Contribution to journalArticle

File
Molecular recognition
Catalysis
Free energy
Catalytic Antibodies
Catalysts
7 Citations (Scopus)
113 Downloads (Pure)
File
Positive ions
Free energy
Molecular dynamics
Water
Molecules
9 Citations (Scopus)
108 Downloads (Pure)
Open Access
File
Catalysis
catalysis
dehydrogenases
L-Lactate Dehydrogenase
Carbonic Anhydrase I
2009
30 Citations (Scopus)
109 Downloads (Pure)

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

Soliman, M. E. S., Ruggiero, G. D., Pernia, J. J. R., Greig, I. R. & Williams, I. H., 7 Feb 2009, In : Organic and Biomolecular Chemistry. 7, 3, p. 460-468 9 p.

Research output: Contribution to journalArticle

Open Access
File
mutagenesis
Mutagenesis
Ships
tyrosine
Xylose
24 Citations (Scopus)
170 Downloads (Pure)

Mechanism of glycoside hydrolysis: A comparative QM/MM molecular dynamics analysis for wild type and Y69F mutant retaining xylanases

Soliman, M., Ruiz-Pernía, J. J., Greig, I. & Williams, I., 2009, In : Organic and Biomolecular Chemistry. 7, 24, p. 5236-5244 9 p.

Research output: Contribution to journalArticle

Open Access
File
glucosides
Molecular Dynamics Simulation
Glycosides
retaining
Dynamic analysis
25 Citations (Scopus)

Probing synergy between two catalytic strategies in the glycoside hydrolase O-GlcNAcase using multiple linear free energy relationships

Greig, I. R., Macauley, M. S., Williams, I. H. & Vocadlo, D. J., 23 Sep 2009, In : Journal of the American Chemical Society. 131, 37, p. 13415-13422 8 p.

Research output: Contribution to journalArticle

2008
12 Citations (Scopus)

Dyotropic rearrangement of alpha-lactone to beta-lactone: a computational study of small-ring halolactonisation

Buchanan, J. G., Ruggiero, G. D. & Williams, I. H., 2008, In : Organic and Biomolecular Chemistry. 6, 1, p. 66-72 7 p.

Research output: Contribution to journalArticle

Lactones
acrylates
rings
zwitterions
angle of attack
20 Citations (Scopus)
182 Downloads (Pure)

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

Kanaan, N., Ruiz-Pernía, J. J. & Williams, I. H., 14 Dec 2008, In : Chemical Communications. 2008, 46, p. 6114-6116 3 p.

Research output: Contribution to journalArticle

Open Access
File
Enzyme kinetics
Isotopes
Molecular dynamics
Enzymes
Sampling
3 Citations (Scopus)

Theoretical site-directed mutagenesis: Asp168Ala mutant of lactate dehydrogenase

Ferrer, S., Tuñón, I., Moliner, V. & Williams, I. H., 5 Aug 2008, In : Journal of The Royal Society Interface. 5, SUPPL. 3, p. S217-S224 8 p.

Research output: Contribution to journalArticle

2007
17 Citations (Scopus)

Computational investigation of mechanisms for ring-opening polymerization of epsilon-caprolactone: Evidence for bifunctional catalysis by alcohols

Buis, N., French, S. A., Ruggiero, G. D., Stengel, B., Tulloch, A. A. D. & Williams, I. H., 2007, In : Journal of Chemical Theory and Computation. 3 Jan-Feb, 1, p. 146-155 10 p.

Research output: Contribution to journalArticle

Ring opening polymerization
Catalysis
catalysis
Methanol
alcohols
9 Citations (Scopus)

Experimental and computational evidence for alpha-lactone intermediates in the addition of aqueous bromine to disodium dimethyl-maleate and -fumarate

Pirinccioglu, N., Robinson, J. J., Mahon, M. F., Buchanan, J. G. & Williams, I. H., 2007, In : Organic and Biomolecular Chemistry. 5, 24, p. 4001-4009 9 p.

Research output: Contribution to journalArticle

maleates
Bromine
Fumarates
Lactones
bromine
8 Citations (Scopus)

Glycosidase inhibitors as conformational transition state analogues

Greig, I. R. & Williams, I. H., 2007, In : Chemical Communications. 36, p. 3747-3749 3 p.

Research output: Contribution to journalArticle

Hydrolases
Glycoside Hydrolases

Glycosidase inhibitors as conformational transition state analogues

Greig, I. R. & Williams, I. H., 1 Dec 2007, In : Chemical Communications. 2007, 42, p. 3747-3749 3 p.

Research output: Contribution to journalComment/debate

2006

Theoretical simulations of free-energy relationships in proton transfer

Williams, I. H., 2006, Hydrogen Transfer Reactions, vol. 2 (Physical and Chemical Aspects). Wiley-VCH, Weinheim

Research output: Chapter in Book/Report/Conference proceedingChapter

7 Citations (Scopus)

The Walden cycle revisited: a computational study of competitive ring closure to alpha- and beta-lactones

Buchanan, J. G., Diggle, R. A., Ruggiero, G. D. & Williams, I. H., 2006, In : Chemical Communications. 10, p. 1106-1108 3 p.

Research output: Contribution to journalArticle

Pulse code modulation
Lactones
Strain energy
Acids
2005
27 Citations (Scopus)

Computing kinetic isotope effects for chorismate mutase with high accuracy. A new DFT/MM strategy

Marti, S., Moliner, V., Tunon, M. & Williams, I. H., 2005, In : Journal of Physical Chemistry B. 109, 9, p. 3707-3710 4 p.

Research output: Contribution to journalArticle

Discrete Fourier transforms
Isotopes
Substitution reactions
Kinetics
Polarization
19 Citations (Scopus)

Dependence of enzyme reaction mechanism on protonation state of titratable residues and QM level description: lactate dehydrogenase

Ferrer, S., Silla, E., Tunon, I., Oliva, M., Moliner, V. & Williams, I. H., 2005, In : Chemical Communications. 47, p. 5873-5875 3 p.

Research output: Contribution to journalArticle

Proton transfer
Protonation
L-Lactate Dehydrogenase
Hydrides
Chemical reactions
26 Citations (Scopus)

High-level ab initio studies of the structure, vibrational spectra, and energetics of S3

Francisco, J. S., Lyons, J. R. & Williams, I. H., 2005, In : Journal of Chemical Physics. 123, 5

Research output: Contribution to journalArticle

Vibrational spectra
Fractionation
Sulfur
fractionation
vibrational spectra

Kinetic isotope effects for enzyme-catalyzed methyl transfer

Ruggiero, G. D., Williams, I. H., Roca, M., Moliner, V. & Tunon, I., 2005, In : Abstracts of Papers of the American Chemical Society. 230, p. U540-U541

Research output: Contribution to journalArticle

2004
40 Citations (Scopus)

QM/MM determination of kinetic isotope effects for COMT-catalyzed methyl transfer does not support compression hypothesis

Ruggiero, G. D., Williams, I. H., Roca, M., Moliner, V. & Tunon, I., 2004, In : Journal of the American Chemical Society. 126, 28, p. 8634-8635 2 p.

Research output: Contribution to journalArticle

Role of vibrational entropy in enzyme catalysis

Ruggiero, G. D. & Williams, I. H., 2004, In : Abstracts of Papers of the American Chemical Society. 228, p. U246-U246

Research output: Contribution to journalArticle

Theoretical modelling of enzyme catalytic power: Analysis of "cratic" and electrostatic factors in catechol O-methyl transferase

Williams, I. H., Roca, M., Marti, S., Andres, J., Moliner, V., Tunon, I. & Bertran, J., 2004, In : Abstracts of Papers of the American Chemical Society. 227, p. U1021-U1021

Research output: Contribution to journalArticle

25 Citations (Scopus)
Chorismate Mutase
Isotopes
isotope effect
Entropy
Chemical activation
2003
22 Citations (Scopus)

QM/MM calculations of kinetic isotope effects in the chorismate mutase active site

Marti, S., Moliner, V., Tunon, I. & Williams, I. H., 2003, In : Organic and Biomolecular Chemistry. 1, 3, p. 483-487 5 p.

Research output: Contribution to journalArticle

Chorismate Mutase
Isotopes
isotope effect
Catalytic Domain
Kinetics
73 Citations (Scopus)

Theoretical modelling of enzyme catalytic power: analysis of cratic and electrostatic factors in catechol O-methyl transferase

Roca, M., Martí, S., Andres, J., Moliner, V., Tuñón, I., Bertran, J. & Williams, I. H., 2003, In : Journal of the American Chemical Society. 125, p. 7726-7737 12 p.

Research output: Contribution to journalArticle