September 2007 - Present
Develop and use novel computer simulation techniques grounded in statistical mechanics and quantum chemistry to investigate proteins of biomedical relevance and assist the design of novel therapeutic agents. This research is funded by the National Foundation for Cancer Research and a Marie Curie fellowship from the European Commission.
June 2006 - June 2007
Developed novel computer simulation methodologies to calculate protein-ligand binding free energies. Investigated pharmaceutically relevant protein-ligand systems to elucidate the causes of binding. Designed coarse grained models of biomolecules to perform large-scale molecular dynamics simulations of lipid mixtures and membrane proteins. Mentored junior graduate students. Senior system administrator of circa 20 PCs workstations and 70 compute nodes. Wrote Python scripts to administer, maintain and upgrade the system. Purchased equipment, installed software for end users.
October 2002 - April 2006
Conducted research in the application of statistical thermodynamics to the study of biomolecular systems. Developed a generalised Born model of water for proteins and organic molecules. In collaboration with Astex Therapeutics, performed free energy calculations on small organic molecules and protein-ligand complexes to determine solvation and binding free energies. Devised novel Monte Carlo moves to increase the efficiency of these simulations. Contributed significantly to the development of ProtoMS2, a large scale fortran77 open source program designed to perform Monte Carlo free energy simulations of chemical systems. Taught practicals in the physical chemistry laboratory for undergraduates. Provided feedback on quality of work and graded reports.
March 2002 - September 2002
Biophysical study of proteins involved in the cell cycle. Studied peptide-protein interactions using solid phase synthesis and NMR titration methodologies. Predicted binding energies and constructed homology models using molecular modeling techniques.
July 2001 - August 2001
Synthesis of novel anti-malaria drugs using traditional organic synthesis methodology. Studied conformational properties of clinical compounds with molecular modeling tools.
July 2000 - August 2000
Asymmetric hydrogenation of imines using homogeneous catalysis methodology. Measured enantiomeric excess and turnover for several iridium catalysts.
October 2002 - April 2006
Supervisor: Dr. Jonathan W. EssexSept 2001 - Sept 2002
Universite des Sciences et Technologies de Lille, Lille, FranceSept 1999 - Sept 2002
Universite des Sciences et Technologies de Lille, Lille, FranceSept 1997 - Sept 1999
Universite de Bretagne Occidentale, Brest, France