I. Williams

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

Mahmoud E S Soliman, M. Soliman, J. J. R. Pernía, 2009, Organic & biomolecular chemistry.

G-Protein coupled receptors: structure and function in drug discovery

Z. Ahmad, Ming‐Wei Chang, I. Williams, 2020, RSC advances.

Determination and characterization of a transition structure for water–formaldehyde addition

I. Williams, G. Maggiora, D. Spangler, 1983 .

The transition state and cognate concepts

I. Tuñón, I. Williams, I. H. Williams, 2019, Advances in Physical Organic Chemistry.

Atmospheric Chemistry of Organic Halides

J. S. Francisco, I. Williams, I. H. Williams, 2009 .

Kinetic isotope effects for gas phase SN2 methyl transfer: a computational study of anionic and cationic identity reactions

I. Williams, G. Ruggiero, 2002 .

Computational investigation of the effect of α-alkylation on SN2 reactivity: acid-catalyzed hydrolysis of alcohols

I. Williams, G. Ruggiero, 2001 .

Effects of novel catechol ether imidazolidinones on calcium‐independent phosphodiesterase activity, [3H]rolipram binding, and reserpine‐induced hypothermia in mice

I. Williams, N. Saccomano, B. Koe, 1990 .

Reaction pathways for gas-phase hydrolysis of formyl compounds HXCO (X = H, F, and Cl)

J. S. Francisco, I. Williams, 1993 .

Insights on the Origin of Catalysis on Glycine N-Methyltransferase from Computational Modeling.

I. Tuñón, V. Moliner, I. Williams, 2018, Journal of the American Chemical Society.

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

M. Soliman, H. G. Kruger, I. Williams, 2015 .

Correlation of brain levels of 9-amino-1,2,3,4-tetrahydroacridine (THA) with neurochemical and behavioral changes.

I. Williams, M. Nocerini, E. Mena, 1989, European journal of pharmacology.

Carbohydrate Chemistry and Biochemistry, by Michael L. Sinnott

I. Greig, I. Williams, J. Buchanan, 2011 .

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

Matthew S Macauley, I. Greig, I. Williams, 2009, Journal of the American Chemical Society.

Transition-state structural variation in a model for carbonyl reduction by lactate dehydrogenase : computational validation of empirical predictions based upon Albery-More O'Ferrall-Jencks diagrams

I. Williams, J. Wilkie, 1992 .

Glossary of terms used in physical organic chemistry (IUPAC Recommendations 2021)

L. Radom, C. Perrin, P. Fernandes, 2022, Pure and Applied Chemistry.

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

M. Soliman, G. Kruger, I. Williams, 2014, Proteins.

Pressure Dependence and Metastable State Formation in the Photolysis of Dichlorine Monoxide (Cl2O)

S. Sander, J. S. Francisco, I. Williams, 1996 .

Use of aromatic amino acids as monitors of protein turnover.

P. Sugden, I. Williams, H. E. Morgan, 1981, The American journal of physiology.

Ab initio valence bond study of the origin of barriers to hydrogen exchange reactions : application of the valence bond self-consistent-field method to the F + HF → FH + F reaction

Michael J. Davis, I. Williams, G. G. Balint-Kurti, 1992 .

Persistence of permethrin and WL 43775 in soil

I. Williams, M. Brown, Marilyn J. Brown, 1979 .

Structural and spectral consequences of ion-pairing. VI. BO−2Li+ and BO−2Na+

J. S. Francisco, I. Williams, 1992 .

Theoretical studies of the structure and thermochemistry of FO2 radical: Comparison of Mo/ller–Plesset perturbation, complete‐active‐space self‐consistent‐field, and quadratic configuration interaction methods

W. Lester, J. S. Francisco, I. Williams, 1992 .

RING STRAIN ENERGY AND ENTHALPY OF FORMATION OF OXIRANONE : AN AB INITIO THEORETICAL DETERMINATION

I. Williams, I. H. Williams, C. F. Rodriquez, 1997 .

Torsional internal coordinates in normal coordinate calculations

I. Williams, I. H. Williams, 1977 .

Theoretical studies of hydride transfer reactivity: transition structures and the origin of chemical reaction barriers

I. Williams, Ann E. Pain, 1991 .

Effects of diabetes on protein turnover in cardiac muscle.

I. Williams, B. Chua, H. E. Morgan, 1980, The American journal of physiology.

Infrared and ultraviolet spectroscopic characterization of trifluoroacetaldehyde

J. S. Francisco, I. Williams, 1992 .

N‐acetylglucosamine and the substrate‐site hypothesis for the control of insulin biosynthesis and secretion

I. Williams, S. Ashcroft, I. H. Williams, 1978, FEBS letters.

Differentiation of 3T3-L1 fibroblasts to adipocytes. The effect of indomethacin, prostaglandin E1 and cyclic AMP on the process of differentiation.

I. Williams, S. E. Polakis, 1977, Biochemical and biophysical research communications.

Dissociation dynamics of the trifluoromethoxy radical

Zhuangjie Li, I. Williams, J. Franciso, 1987 .

Theoretical characterization of the trifluoromethoxy radical

J. S. Francisco, I. Williams, 1984 .

Dissociation dynamics of FCO and HCO radicals

J. S. Francisco, I. Williams, A. Goldstein, 1988 .

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

I. Williams, P. Wilson, I. H. Williams, 2017, Organic & biomolecular chemistry.

Theoretical Estimation of the Activation Energy for the Reaction HO• + H2O → H2O + •OH: Importance of Tunneling

I. Williams, G. G. Balint-Kurti, I. H. Williams, 1998 .

Ab initio theoretical investigation of the mechanism for α-lactone formation from α-halocarboxylates: Leaving group, substituent, solvent and isotope effects

I. Williams, I. H. Williams, C. F. Rodriquez, 1997 .

Deuterium fractionation factors for carbon–hydrogen bonds: Calculations using scaled quantum‐mechanical force constants

I. Williams, I. H. Williams, 1990 .

High pressure liquid chromatography of benzimidazolcs

D. J. Austin, I. Williams, I. H. Williams, 1976 .

Persistence of carbofuran residues in some British Columbia soils

I. Williams, M. J. Brown, P. Whitehead, 1976, Bulletin of environmental contamination and toxicology.

Force-constant computations in cartesian coordinates. Elimination of translational and rotational contributions

I. Williams, 1983 .

C-H functionalization of sp(3) centers with aluminum: a computational and mechanistic study of the Baddeley reaction of decalin.

Catherine L. Lyall, Matthew D. Jones, I. Williams, 2014, Journal of the American Chemical Society.

Theoretical investigation of chlorofluorocarbon degradation processes: structures and energetics of XC(0)0x intermediates (X = F, Cl)

Zhuangjie Li, J. S. Francisco, I. Williams, 1990 .

Thermochemistry, structure and reactivity of the trifluoromethoxy radical.

J. S. Francisco, J. Steinfeld, I. Williams, 1986 .

Conformational analysis of the iron acetyl complex [(η5-C5H5)Fe(CO)(PPh3)COCH3]

I. Williams, S. Davies, J. I. Seeman, 1986 .

Analysis of isethionic acid in mammalian tissues.

I. Williams, D. Applegarth, M. A. Remtulla, 1977, Life sciences.

Linearity and the unimportance of tunnelling in hydride transfer: ab initio MO studies

R. Schowen, I. Williams, G. Maggiora, 1986 .

Ruthenium (II)-Catalyzed C–H Functionalization Using the Oxazolidinone Heterocycle as a Weakly Coordinating Directing Group: Experimental and Computational Insights

Ian H. Williams, Philippe B. Wilson, Mary F. Mahon, 2016 .

Structural and spectral consequences of ion pairing. III. A theoretical study of NO3−Li+ and NO3−Na+

J. S. Francisco, I. Williams, I. H. Williams, 1988 .

Structural and spectral consequences of ion pairing II. a theoretical study of CIO−3Li+ and ClO−3Na+

J. S. Francisco, I. Williams, 1987 .

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.

Ian H. Williams, Mahmoud E. S. Soliman, M. Soliman, 2009, Organic & biomolecular chemistry.

A theoretical investigation of hydride bridging in chiral oxazaborolidine-borane adducts: The importance of electron correlation

I. Williams, I. H. Williams, C. Self, 1994 .

Computational educidation of the catalytic mechanism for ketone reduction by an oxazaborolidine–borane adduct

I. Williams, C. Self, L. Linney, 1994 .

Geometrical preferences for general acid-catalysed hydride transfer: comparative theoretical study of transition structures for reduction of formaldehyde

I. Williams, J. Wilkie, 1995 .

Intermolecular interaction energies from minimal-basis SCF calculations. Interactions pertinent to formaldehyde hydration

I. Williams, G. Maggiora, 1982 .

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

I. Williams, M. Mahon, James J. Robinson, 2007, Organic & biomolecular chemistry.

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

I. Williams, G. Ruggiero, I. H. Williams, 2006 .

Structural and spectral consequences of ion pairing. 4. Theoretical study of alkali metal tetrafluoroborates (M+BF4-; M = lithium, sodium, potassium, and rubidium)

J. S. Francisco, I. Williams, 1990 .

A hybrid quantum mechanical molecular mechanical method: Application to hydration free energy calculations

I. Williams, G. Ruggiero, K. Siu, 2002 .

The thermochemistry of polyoxides and polyoxy radicals

J. S. Francisco, I. Williams, I. H. Williams, 1988 .

TRANSLOCATION AND PERSISTENCE OF TOPICALLY APPLIED DIAZINON AND PHORATE IN BEANS

I. Williams, M. Brown, D. G. Finlayson, 1976 .

Relationships between plasma methylmalonic acid and ruminal succinate in cobalt-deficient and -repleted sheep

I. Williams, J. G. Allen, C. White, 2007 .

Reaction-surface topography for hydride transfer: ab initio MO studies of isoelectronic systems methoxide + formaldehyde and methylamine + methaniminium (CH3O- + CH2O and CH3NH2 + CH2NH2+)

I. Williams, G. Maggiora, A. B. Miller, 1990 .

A theoretical study of the force field for carbon trioxide

J. S. Francisco, I. Williams, I. H. Williams, 1985 .

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

I. Tuñón, I. Williams, J. J. Ruiz Pernía, 2011 .

Performance and uptake of some carbendazim-producing fungicides applied as seed treatments to spring barley, in relation to their physicochemical properties

I. Williams, P. Nicholls, I. Graham-Bryce, 1980 .

Glycosidase inhibitors as conformational transition state analogues.

I. Greig, I. Williams, I. H. Williams, 2007, Chemical communications.

Experimental and computational studies of α‐lactones: Structure and bonding in the three‐membered ring

M. Charlton, I. Williams, G. Ruggiero, 2002 .

Theoretical probes of activated-complex structure and properties: substituent effects in carbonyl addition

R. Schowen, I. Williams, G. Maggiora, 1985 .

Theoretical models for solvation and catalysis in carbonyl addition

Ian H. Williams, D. A. Femec, Gerald M. Maggiora, 1983 .

Theoretical models for mechanism and catalysis in carbonyl addition

R. Schowen, I. Williams, G. Maggiora, 1980 .

Differentiation of 3T3-L1 fibroblasts to adipocytes. Loss of stimulation of uridine and 2-deoxy-D-glucose transport by PGF2 alpha in the course of differentiation of the 3T3-L1 cell line.

T. Chang, I. Williams, I. H. Williams, 1979, Experimental cell research.

Theoretical modelling of specific solvation effects upon carbonyl addition

Ian H. Williams, I. Williams, 1987 .

Evidence for α-lactone intermediates in addition of aqueous bromine to disodium dimethyl-maleate and -fumarate

M. Charlton, I. Williams, M. Mahon, 2001 .

Computational exploration of α-lactone rearrangements and the cyclic halonium zwitterion from bromination of acrylate anion in water: Implicit vs. explicit solvation

Marc S. Lewis, I. Williams, I. H. Williams, 2021 .

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

I. Williams, G. Ruggiero, I. H. Williams, 2008, Organic & biomolecular chemistry.

A theoretical study of the structure and vibrational spectrum of trifluoromethoxide anion

J. S. Francisco, I. Williams, I. H. Williams, 1984 .

Oxiranones: α-lactones or zwitterions? Insights from calculated electron density distribution analysis

I. Williams, G. Ruggiero, I. H. Williams, 2001 .

Critical evaluation of anharmonic corrections to the equilibrium isotope effect for methyl cation transfer from vacuum to dielectric continuum

I. Williams, P. Wilson, 2015 .

Theoretical characterisation of the lowest n→π* electronic state of CF2O. Is it planar or non-planar?

Zhuangjie Li, J. S. Francisco, I. Williams, 1993 .

Structural and spectral consequences of ion pairing: A theoretical study of CF3O−Li+ and CF3O−Na+

J. S. Francisco, I. Williams, 1985 .

A theoretical study of the structures and vibrational spectra of dioxirane and difluorodioxirane

J. S. Francisco, I. Williams, 1985 .

Calculation of secondary β-deuterium equilibrium isotope effects on protonation and deprotonation of methanol and methanediol

I. Williams, 1983 .

On the Representation of Force Fields for Chemically Reacting Systems

I. Williams, 1982 .

Transition-State Vibrational Analysis and Isotope Effects for COMT-Catalyzed Methyl Transfer

M. Roca, I. Williams, I. H. Williams, 2020, Journal of the American Chemical Society.

Critical evaluation of anharmonicity and configurational averaging in QM/MM modelling of equilibrium isotope effects.

M. Roca, I. Williams, I. H. Williams, 2020, Physical chemistry chemical physics : PCCP.

Influence of dielectric environment upon isotope effects on glycoside heterolysis: computational evaluation and atomic hessian analysis.

I. Williams, A. Porter, K. Świderek, 2019, Journal of the American Chemical Society.

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

I. Williams, John H. Glancy, Daniel M. Lee, 2019, Pure and Applied Chemistry.

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

I. Williams, P. Wilson, 2018, The journal of physical chemistry. A.

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

Ian H. Williams, Philippe B. Wilson, I. Williams, 2017, SoftwareX.

Solvent effects on isotope effects: methyl cation as a model system.

I. Greig, I. Williams, P. Wilson, 2015, The journal of physical chemistry. B.

Kinetic Isotope Effects from QM/MM Subset Hessians: "Cut-Off" Analysis for SN2 Methyl Transfer in Solution.

I. Williams, 2012, Journal of chemical theory and computation.

Theoretical studies of isotope effects pertinent to solvolysis mechanisms

I. Williams, 1985 .

Ensemble-averaged QM/MM kinetic isotope effects for the S(N)2 reaction of cyanide anions with chloroethane in DMSO solution.

I. Williams, J. J. Ruiz Pernía, 2012, Chemistry.

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

I. Williams, Natalia Kanaan, J. J. Ruiz Pernía, 2008, Chemical communications.

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

I. Tuñón, S. Martí, I. Williams, 2003, Organic & biomolecular chemistry.

Transition-state structural refinement with GRACE and CHARMM: Flexible QM/MM modelling for lactate dehydrogenase

Ian H. Williams, Alexander J. Turner, A. Turner, 1999 .

Theoretical investigation of the origin of secondary α-deuterium kinetic isotope effects

I. Williams, J. Barnes, 1993 .

Theoretical Models for Transition-State Structure and Catalysis in Carbonyl Addition

D. A. Femec, R. Schowen, I. Williams, 1980 .

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

J. S. Francisco, I. Williams, J. Lyons, 2005, The Journal of chemical physics.

Theoretical characterization of low-lying electronic states of FCO

M. Robb, J. S. Francisco, I. Williams, 1992 .

CHAPTER 3 - Hormonal effects on gene suppression mediated through trans-acting factors and chromatin structure

J. Haley, I. Williams, I. H. Williams, 1991 .

Computational simulation of the lifetime of the methoxymethyl cation in water. A simple model for a glycosyl cation: when is an intermediate an intermediate?

I. Tuñón, I. Williams, J. J. Ruiz Pernía, 2010, The journal of physical chemistry. B.

Carbamate insecticide residues in plant material: determination by gas chromatography.

I. Williams, I. H. Williams, 1971, Residue reviews.

Matric Priming of Kentucky Bluegrass and Tall Fescue Seeds Benefits Seedling Emergence

I. Williams, W. Pill, J. J. Frett, 1997 .

Theoretical modelling of kinetic isotope effects for glycoside hydrolysis in aqueous solution by a hybrid quantum-mechanical/molecular-mechanical method

I. Williams, J. Barnes, 1996 .

Residues of diazinon in carrots after treatment against cyclodiene-resistant carrot rust fly.

I. Williams, D. G. Finlayson, H. G. Fulton, 1968 .

Degradation of carbofuran by soil microorganisms

I. Williams, M. J. Brown, I. H. Williams, 1976, Bulletin of environmental contamination and toxicology.

Recovery of cis- and trans-Dichloropropene Residues from Two Types of Soil and Their Detection and Determination by Electron Capture Gas Chromatography

I. Williams, I. H. Williams, 1968 .

Distribution of insecticide residues in carrots at harvest.

I. Williams, M. J. Brown, I. H. Williams, 1976, Journal of agricultural and food chemistry.

Fensulfothion and thionazin residues in carrots.

I. Williams, D. G. Finlayson, H. G. Fulton, 1970 .

Determination of residues of Dasanit [0,0-diethyl 0-[p-(methylsulfinyl)phenyl]phosphorothioate] and three metabolites by gas chromatography with flame photometric detection

I. Williams, D. G. Finlayson, R. Kore, 1971 .

Quantum catalysis? A comment on tunnelling contributions for catalysed and uncatalysed reactions

I. Williams, I. H. Williams, 2010 .

Interplay of theory and experiment in the determination of transition-state structure

Ian H. Williams, I. Williams, I. H. Williams, 1993 .

Determination of carbofuran and 3-hydroxycarbofuran residues in small fruits.

I. Williams, M. J. Brown, I. H. Williams, 1973, Journal of agricultural and food chemistry.

Determination of permethrin by gas–liquid chromatography with electron capture detection

I. Williams, 1976 .

Direct gas chromatographic determination of methomyl (lannate®) with microcoulometric nitrogen detection

I. Williams, 1972 .

Physical parameters for brian uptake: optimizing log P, log D and pKa of T H A

C. Lipinski, P. Thadeio, M. Desai, 1991 .

Dissipation of sulfotep and nicotine in a greenhouse atmosphere following their use as fumigants

I. Williams, I. H. Williams, 1978 .

Complete active space self‐consistent field and density functional study of FNO

J. S. Francisco, I. Williams, R. Deeth, 1994 .

Use and abuse of the distinguished-coordinate method for transition-state structure searching

Ian H. Williams, Gerald M. Maggiora, I. Williams, 1982 .

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

Vicent Moliner, Iñaki Tuñón, Maite Roca, 2004, Journal of the American Chemical Society.

NPE effects in bimolecular nucleophilic substitution

I. Williams, James F. McKenna, C. Chalk, 1981 .

Quantum mechanical/molecular mechanical approaches to transition state structure: mechanism of sialidase action.

I. Williams, J. Barnes, 1996, Biochemical Society transactions.

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

V. Moliner, S. Martí, I. Williams, 2004 .

A re-examination of the infrared and ultraviolet spectroscopy of trifluoroacetyl fluoride and trifluoroacetyl chloride: An experimental and theoretical study

J. S. Francisco, I. Williams, 1992 .

Transition-state structural refinement with GRACE and CHARMM: Realistic modelling of lactate dehydrogenase using a combined quantum/classical method

A. Turner, V. Moliner, I. Williams, 1997 .

Theoretical modeling of enzyme catalytic power: analysis of "cratic" and electrostatic factors in catechol O-methyltransferase.

Sergio Martí, Vicent Moliner, Juan Andrés, 2003, Journal of the American Chemical Society.

Computational study of electrophilic addition to acrylate anion:cyclic halonium is the transition structure for degenerate rearrangement of alpha-lactones.

I. Williams, G. Ruggiero, 2002, Chemical Communications.

Insecticides against tuber flea beetle on potatoes in British Columbia (Chrysomelidae: Coleoptera).

I. Williams, A. T. Wilkinson, D. G. Finlayson, 1972 .

AB INITIO THEORETICAL INVESTIGATION OF THE MECHANISM FOR ALPHA -LACTONE FORMATION FROM ALPHA -HALOCARBOXYLATES : LEAVING GROUP, SUBSTITUENT, SOLVENT A ND ISOTOPE EFFECTS

I. Williams, C. F. Rodriquez, 1997 .

Hydroxyoxiranone: an ab initio MO investigation of the structure and stability of a model for a possible α-lactone intermediate in hydrolysis of sialyl glycosides

I. Williams, S. Firth-Clark, C. F. Rodriquez, 1997 .

Influence of Equatorial CH⋅⋅⋅O Interactions on Secondary Kinetic Isotope Effects for Methyl Transfer

I. Williams, P. Wilson, 2016, Angewandte Chemie.

Theoretical site-directed mutagenesis: Asp168Ala mutant of lactate dehydrogenase

I. Tuñón, V. Moliner, I. Williams, 2008, Journal of The Royal Society Interface.

QM/MM kinetic isotope effects for chloromethane hydrolysis in water†

J. J. R. Pernía, I. Williams, G. Ruggiero, 2013 .