Ian Williams

Prof

  • WESSEX HOUSE 1.19

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 Dive into the research topics where Ian Williams is active. These topic labels come from the works of this person. Together they form a unique fingerprint.

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 funding

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
File
Cations
methylidyne
cations
Stretching
Water
10 Citations (Scopus)

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
2 Citations (Scopus)

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
5 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
10 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

Thesis

Computational Analyses of the Molecular Behaviour of Membrane Proteins

Author: Oakes, V., 3 Apr 2019

Supervisor: Domene, C. (Supervisor) & Williams, I. (Supervisor)

Student thesis: Doctoral ThesisPhD

File

Computational Modelling of Glycosidase Mechanisms: Structural and Mechanistic aspects

Author: Soliman, M., 1 Aug 2009

Supervisor: Williams, I. (Supervisor)

Student thesis: Doctoral ThesisPhD

File