University of Bath

Department of Chemistry


Professor Ian H. Williams

Tel: 01225 386625

Fax: 01225 386231

Address: Department of Chemistry, University of Bath, Bath BA2 7AY

Office: 1S 0.19

Ian Williams has applied computational methods to study chemistry since 1975. His interests have spanned a wide breadth from Atmospheric chemistry to enZymes.
(Brief curriculum vitae)

Computational modelling provides a tool, complementary with experiment, for investigation of chemical reactivity. The theoretical methods employed are primarily those of quantum chemistry, but the nature of the research is fundamentally interdisciplinary and has resulted in publications in a wide range of areas, from chemical physics through physical organic chemistry and on towards biochemistry. The common theme is the transition state (TS) - the key to understanding chemical reactivity. [see: "Interplay of theory and experiment in the determination of transition-state structure", IHW, Chem. Soc. Rev. (1993) 22, 277]

  • TSs for asymmetric induction in stereoselective processes
    (how catalysts work to make chirally pure molecules, leading to design of new catalysts for new reactions)
  • TSs for biochemical processes
    (understanding enzyme action; modelling transition states for sialidases from viral and bacterial pathogens; design of inhibitors as potential anti-influenza drugs and antibiotics; mechanisms for glycoside hydrolysis)
  • TSs for reactions in solution
    (bridging the gap between theory and experiment by simulation of empirical probes of chemical reaction mechanisms)

Combined quantum/classical approaches are showing great promise for realistic simulations of reactions in solution and in enzyme active sites, and our GRACE software currently provides the unique ability to locate and characterise transition structures in very large flexible domains, as exemplified by a recent simulation for lactate dehydrogenase.


Present and past members of the group

[Department of Chemistry] [University of Bath] Last updated 1 May 2008