UCL Chemistry

• Molecular modelling and computational chemistry
• Cationic and anionic clays and their nanocomposites, including artificial and biopolymers
• Mesoscale modelling and simulation
• Kinetics of complex nonlinear physicochemical processes
• Statistical mechanics
• High performance and grid computing
• Biomolecular simulation
• Integrative Biomedicine
• Computational science 

Peter Coveney leads the Centre for Computational Science, based in the Department of Chemistry. Our research focusses on many different areas, from molecular and mesoscale fluid dynamics simulations, to computational biomedicine, all based on high performance computational techniques. Our investigations span time and length-scales from the macro-, through the meso- and to the nano- and microscales. We also embrace grid computing as a means to push our research beyond the boundaries of what can be achieved using a single computational resource, often performing single simulations that span multiple grid machines, and invoke tools such as computational steering and high performance visualisation. 

• Centre for Computational Science
• Materials Chemistry Centre

1. M-A Thyveetil, P. V. Coveney, J. L. Suter, and H. Chris Greenwell, "Emergence of Undulations and Determination of Materials Properties in Large-Scale Molecular Dynamics Simulation of Layered Double Hydroxides", Chem. Mater., 19(23), 5510-5523 (2007)
2. I. Stoica, S. K. Sadiq, P. V. Coveney, "Rapid and Accurate Prediction of Binding Free Energies for Saquinavir-Bound HIV-1 Proteases", Journal of the American Chemical Society, 130, (8), 2639-2648, (2008). DOI: 1021/ja0779250.
3. M. Thyveetil, P. V. Coveney, H. C. Greenwell, J. Suter, "Computer Simulation Study of the Structural Stability and Materials Properties of DNA-Intercalated Layered Double Hydroxides", Journal of the American Chemical Society, (2008). DOI: 0.1021/ja077679s.
4. G. Giupponi, J. Harting, P.V. Coveney, "Emergence of rheological properties in lattice Boltzmann simulations of gyroid mesophases", Europhysics Letters, 73, 533-539 (2006)
5. S. Kashif Sadiq, Shunzhou Wan and P. V. Coveney, "Insights into a Mutation-Assisted Lateral Drug Escape Mechanism from the HIV-1 Protease Active Site". Biochemistry 46, 14865-14877 (2007) 

Peter Coveney was a Senior Scientist at Schlumberger Cambridge Research before moving to the Department in January 1999. He graduated in Chemistry at Oxford where he also read for his D Phil (1985) and held a number of research and academic positions in both chemistry and physics departments before moving to Schlumberger. In addition to his chemistry qualifications he is a Fellow of the Institute of Physics and a member of the Physics College of the EPSRC. He is a Visiting Fellow of the Department of Theoretical Physics at the University of Oxford, an Associate of the Center for Advanced Mathematical Sciences at the American University of Beirut, and an Associate of the Interdisciplinary Research Centre on Biomedical Materials at Queen Mary and Westfield College (University of London).