Prof Peter V Coveney

Research Overview

Professor P.V. Coveney, BA MA DPhil (Oxon) CChem CPhys FRSC FInstPhys holds a Chair in Physical Chemistry, is Director of the Centre for Computational Science (CCS) and an Honorary Professor in Computer Science at UCL.

His group performs research in atomistic, mesoscale and multiscale modeling, including quantum and classical molecular dynamics, dissipative particle dynamics, lattice gas and lattice-Boltzmann techniques, and exploits state of the art high performance computing and visualisation methods.

Coveney has been leading the large EPSRC RealityGrid e-Science Pilot Project (2001-05) which is funded from 2005 through to 2009 as a Platform Grant; he is also the PI and co-Investigator on several other current grants funded by EPSRC, BBSRC and the U.K. Open Middleware Infrastructure Institute (OMII) which involve grid computing and/or high performance computing (HPC) research. He has held several major NSF funded supercomputing grants (under the PACI and NRAC programs), and currently holds an MRAC allocation under the same program which provides roaming access to the entire set of computational resources on the US TeraGrid. Coveney is the recipient of an HPC Challenge Award at Supercomputing 2003 for the TeraGyroid Project, an inaugural HPC Analytics Challenge Award at SC05 for the SPICE Project, and International Supercomputing Conference Awards in 2004 and 2006, which have helped to promote the global competitiveness of the UK in high performance computing. TeraGyroid and SPICE were jointly funded by NSF & EPSRC, and have involved collaborations with several of the partners who are involved in this proposal. Coveney is Chairman of the UK Collaborative Computational Projects (CCP) Steering Panel and is a member of the UK High-End Computing Strategy Committee, for which he chaired a Working Group that produced it's a new HEC Strategic Framework. He was a partner in the EU's 6th Framework Programme STEP (Strategy for the EuroPhysiome) Project, a Coordination Action funded which wrote the Road Map for the development of the Virtual Physiological Human (VPH). VPH represents a methodological and technical framework that will enable the investigation of the human body as a single, integrated, complex system. The VPH Initiative, now underway within the EU's 7th Framework Programme (2007-20014), aims at developing this ambitious goal for integrative biomedicine; he is leading the VPH Network of Excellenece within this initiative, which is designed to coordinate the entire set of activities within the Initiative.

Professor Coveney's research interests are very cross-disciplinary and involve collaborations with chemists, physicists, mathematicians, materials scientists, engineers, and computer scientists. His work has a substantial high performance computing element, but it also includes theory as well as close collaborations with experimentalists in relevant areas.

He has close collaborations with various industrial and high-tech companies, including Schlumberger, Accelrys, Silicon Graphics Inc. (SGI), British Telecom and MI-SWACO.

Our group has access to substantial supercomputing resources made available through international grid projects, including TeraGrid, the UK NGS and DEISA.

For more information, please see the following two popular science books which give a good introduction to Professor Coveney's research interests:

  1. PV Coveney and RR Highfield, The Arrow of Time (WH Allen, London, 1990; Ballantine, New York, 1991).
  2. PV Coveney and RR Highfield, Frontiers of Complexity (Fawcett, New York, 1995; Faber and Faber, London, 1995).

Anyone interested in collaborative projects, Ph.D. research, post-doctoral research or visiting positions should contact Professor Coveney.

1. Molecular modelling and computational chemistry

I started an in-house computational chemistry activity at Schlumberger Cambridge Research several years ago. The work has been very successful: we have used molecular modelling to design cement setting retarders, novel cross-linkers for hydraulic fracturing polymer based fluids, and new scale inhibitors. In each case, molecules have been designed de novo by computer.

We have also been able to accurately simulate the water swelling of smectite clays and on this basis propose new organic clay-swelling inhibitor molecules, whilst more recently, we have applied similar computational methods to study layered double hydroxides and their inorganic and organic intercalates.

2. Mesoscale modelling and simulation

One major current project is concerned with the modelling, using brand new mesoscale simulation techniques (see also below), of what has recently become known as "soft condensed matter", including binary and ternary amphiphilic (surfactant containing) fluids, colloids and polymers, including their rheological behaviour under flow.

In this area, we are participants in a new EPSRC Soft Condensed Matter Network, and have collaborations with groups at the universities of Oxford, Cambridge, Edinburgh and Bristol, as well as with Schlumberger, Unilever and Silicon Graphics.

3. Kinetics of complex nonlinear physicochemical processes

Another currently active area is concerned with the modelling of complex physicochemical processes, mainly using the mathematical methods of modern nonlinear dynamics. This has led us to formulate new theoretical concepts which account for the unusual and complicated nonlinear kinetics observed experimentally in micelle/vesicle and self-reproducing micelle/vesicle formation, as well as a general theory of nucleation for chemically reacting systems and for the origin of the RNA world.

4. Statistical mechanics

Originally, our work in this area was focussed on addressing fundamental questions concerning the microscopic basis of the Second Law of thermodynamics. More recently, my interest here has extended to an attempt to use simple microscopic models to understand the often complex behaviour of matter at the macroscopic level, in particular the nonequilibrium properties of fluids. The novel methods we have been investigating and applying include lattice gas and lattice Boltzmann automata, and dissipative particle dynamics.

5. Patient specific computational biomedicine

We are currently heavily involved in two projects in the area of patient specific computational simulation in support of clinical decision making. Firstly we are using molecular dynamics techniques to evaluate the efficacy of different drug treatment regimes for individual HIV patients. We are also working with collaborators at NHNN to model brain bloodflow from patient derived data in support of surgical procedures.

Selected publications

  1. J. Chin and P. V. Coveney, Chirality and domain growth in the gyroid mesophase, Proc. R. Soc. A, 462, 3575-3600 (2006).
  2. P. V. Coveney (ed.), Scientific Grid Computing, Phil. Trans. R. Soc. A, 363, 1701-2095 (2005)
  3. R. Delgado-Buscalioni and P. V. Coveney, Continuum-particle hybrid coupling for mass, momentum, and energy transfers in unsteady fluid flow, Phys. Rev. E 67, 046704 (2003)
  4. G. De Fabritiis, R. Delgado-Buscalioni and P. V. Coveney, Multiscale modelling of liquids with molecular specificity, Phys. Rev. Lett., 97, 134501 (2006)
  5. P. V. Coveney, R. S. Saksena, S. J. Zasada, M. Mc Keown and S. Pickles, The application hosting environment: Lightweight middleware for grid-based computational science, Comp. Phys. Comm., 176, 406-418 (2007)
  6. 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)
  7. 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.
  8. 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.
  9. G. Giupponi, J. Harting, P.V. Coveney, "Emergence of rheological properties in lattice Boltzmann simulations of gyroid mesophases", Europhysics Letters, 73, 533-539 (2006)
  10. 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)