Projects per year
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
Kinetics
Chemical Compounds
Lactones
Chemical Compounds
Water
Chemical Compounds
isotope effect
Physics & Astronomy
Enzymes
Chemical Compounds
Cations
Chemical Compounds
Chorismate Mutase
Chemical Compounds
Network
Recent external collaboration on country level. Dive into details by clicking on the dots.
Projects 2005 2010
David Parkin Visiting Professorship (Vicent Moliner)
Williams, I. & Moliner, V.
Project: Research-related funding
A COMPUTATIONAL FRAMEWORK FOR INTERPRETATION OF KINETIC ISOT OPE EFFECTS FOR ORGANIC REACTIONS IN SOLUTION
Engineering and Physical Sciences Research Council
1/12/06 → 30/11/09
Project: Research council
Isotopes
Kinetics
Substitution reactions
Ethyl Chloride
Computational chemistry
A COMPUTATIONAL MODEL FOR SIALIDASE AND SIALYTRANSFERASE MEC HANISM
1/04/05 → 31/03/08
Project: Research council
Neuraminidase
Bearings (structural)
Zanamivir
Oseltamivir
Glycoside Hydrolases
Research Output 1974 2019
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., 29 Jul 2019, In : Pure and Applied Chemistry.Research output: Contribution to journal › Article
48
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 journal › Article
Open Access
File
Cations
methylidyne
cations
Stretching
Water
15
Citations
(Scopus)
32
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 journal › Article
Open Access
File
2
Citations
(Scopus)
27
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 journal › Article
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-xResearch output: Contribution to journal › Editorial
Thesis
Computational Analyses of the Molecular Behaviour of Membrane Proteins
Author: Oakes, V., 3 Apr 2019Supervisor: Domene, C. (Supervisor) & Williams, I. (Supervisor)
Student thesis: Doctoral Thesis › PhD
File
Computational Modelling of Glycosidase Mechanisms: Structural and Mechanistic aspects
Author: Soliman, M., 1 Aug 2009Supervisor: Williams, I. (Supervisor)
Student thesis: Doctoral Thesis › PhD
File
Towards Isotope Effect Calculations in the Supramolecular Age: Drawing Conclusions from Model systems to Develop our Understanding of Large-Scale Interactions
Author: Wilson, P., 12 Dec 2017Supervisor: Williams, I. (Supervisor)
Student thesis: Doctoral Thesis › PhD
File