Professor Ian H. Williams
Tel: 01225 386625
Fax: 01225 386231
Address: Department of Chemistry,
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]
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.