Ian Williams

Prof

  • 1 SOUTH 0.19

Accepting PhD Students

20012018
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Personal profile

Research interests

Application of computational methods to problems in physical organic chemistry, especially the interpretation of kinetic isotope effects for reactions in solution and catalyzed by enzymes.

Willing to supervise PhD

Isotope effect calculations in the supramolecular age

Teaching interests

Computational chemistry

Physical organic chemistry

Keywords

  • Quantum Chemistry
  • Computer simulation
  • Physical organic chemistry
  • Isotope effects
  • Enzyme mechanism

Fingerprint Fingerprint is based on mining the text of the person's scientific documents to create an index of weighted terms, which defines the key subjects of each individual researcher.

Isotopes Chemical Compounds
Lactones Chemical Compounds
Kinetics Chemical Compounds
Water Chemical Compounds
isotope effect Physics & Astronomy
Enzymes Chemical Compounds
Cations Chemical Compounds
Chorismate Mutase Chemical Compounds

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Projects 2005 2010

David Parkin Visiting Professorship (Vicent Moliner)

Williams, I. & Moliner, V.

Project: Research-related fundingInternally Funded Research

ICPOC-20 Korea

Williams, I.

21/08/1028/08/10

Project: Research council

WATOC08

Williams, I.

8/09/0819/09/08

Project: Research council

Isotopes
Kinetics
Substitution reactions
Ethyl Chloride
Computational chemistry
Neuraminidase
Bearings (structural)
Zanamivir
Oseltamivir
Glycoside Hydrolases

Research Output 2001 2018

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
Cations
methylidyne
cations
Stretching
Water
1 Citations

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
4 Citations

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
7 Citations

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

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