Computer simulation and drug design: Use of classical computer simulation methods to study the dynamics of liquid crystals Use of quantum mechanical methods in computer simulation Drug design based on methods of quantum mechanics and molecular simulation Development of methods for the determination of free energy from computer simulation Design and simulation of modified DNA sequences as potential therapeutic agents

Heard, P J, King, P M, Bain, A D, Hazendonk, P, Tocher, D A. A detailed NMR study of the solution stereodynamics in tricarbonylrhenium (I) halide complexes of the non-racemic chiral ligand 2,6-bis[4R,5R)-dimethyl-1,3-dioxan-2-yl]pyridine (L1) and the molecular structure of fac- [ReBr(CO)3(L1)]. J Chem. Soc. Dalton Trans. Hickman, D. T., Tan, T. H. S., King, P. M., Cooper, M. A., Micklefield, (2003). Design, synthesis, conformational analysis and nucleic acid hybridisation properties of thymidyl pyrrolidine-amide oligonucleotide mimics (POM). J. Org. Biomol. Chem. 1:3277-3292. King, P M (1998) The free energy differences between 3-point water models. Mol Phys 94, 717-725. McMahon, A J, King, P M (1997) Optimization of Carbo molecular similarity index using gradient methods. J. Comput. Chem. 18, 151-158.