个人简介

Prof Peter V. Coveney holds a chair in Physical Chemistry, is an Honorary Professor in Computer Science at University College London (UCL) and is Professor Adjunct at Yale University School of Medicine (USA). He is Director of the Centre for Computational Science (CCS) and of the Computational Life and Medical Sciences Network (CLMS) at UCL. Coveney is active in a broad area of interdisciplinary research including condensed matter physics and chemistry, materials science, as well as life and medical sciences in all of which high performance computing plays a major role. He has led many large scale projects, including the EPSRC RealityGrid e-Science Pilot Project (2001-05) and its extension as a Platform Grant (2005-09); he is also PI on several current grants from EPSRC and other agencies, including the the role of Coordinator of the EU FP7 Virtual Physiological Human (VPH) Network of Excellence (2008-13). He has been the recipient of many US NSF and DoE as well as European supercomputing awards (from DEISA and PRACE), which provide access to several petascale computers. Coveney chairs the UK Collaborative Computational Projects Steering Panel and has served on programme committees of many conferences, including the 2002 Nobel Symposium on Self-Organisation; he was Chair of the UK e-Science All Hands Meeting 2008, and of the Discrete Simulation of Fluid Dynamics conference 2003. He has published more than 350 scientific papers and co-authored two best-selling books (The Arrow of Time and Frontiers of Complexity, both with Roger Highfield) and is lead author of the first textbook on Computational Biomedicine (Oxford University Press, 2014). Coveney is a founding member of the UK Government’s E-Initiative Leadership Council and a Medical Academy Nominated Expert to the UK Prime Minister's Council for Science and Technology on Data, Algorithms and Modelling which has led to the creation of the London based Turing Institute. He is also a member of the London Centre for the Theory and Simulation of Materials, The Thomas Young Centre.

研究领域

Computational Chemistry

Condensed matter physics and chemistry Materials science Life and medical sciences High performance computing

近期论文

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Wright, D. W., Hall, B. A., Kenway, O. A., Jha, S., & Coveney, P. V. (2014). Computing Clinically Relevant Binding Free Energies of HIV-1 Protease Inhibitors. J Chem Theory Comput, 10 (3), 1228-1241. doi:10.1021/ct4007037 Coveney, P. V., Dougherty, E. R., & Highfield, R. R. (2016). Big data need big theory too. Philosophical transactions. Series A, Mathematical, physical, and engineering sciences, 374 (2080). doi:10.1098/rsta.2016.0153 Coveney, P. V., Boon, J. P., & Succi, S. (2016). Bridging the gaps at the physics-chemistry-biology interface. Philosophical transactions. Series A, Mathematical, physical, and engineering sciences, 374 (2080). doi:10.1098/rsta.2016.0335 Groen, D., Bhati, A. P., Suter, J., Hetherington, J., Zasada, S. J., & Coveney, P. V. (2016). FabSim: Facilitating computational research through automation on large-scale and distributed e-infrastructures. COMPUTER PHYSICS COMMUNICATIONS, 207, 375-385. doi:10.1016/j.cpc.2016.05.020 Franco, C. A., Jones, M. L., Bernabeu, M. O., Vion, A. -. C., Barbacena, P., Fan, J., . . . Gerhardt, H. (2016). Non-canonical Wnt signalling modulates the endothelial shear stress flow sensor in vascular remodelling. ELIFE, 5, ARTN e07727. doi:10.7554/eLife.07727 Coveney, P. V., & Wan, S. (2016). On the calculation of equilibrium thermodynamic properties from molecular dynamics. Physical chemistry chemical physics : PCCP. Wan, S., Bhati, A. P., Zasada, S. J., Wall, I., Green, D., Bamborough, P., & Coveney, P. V. (2016). Rapid and Reliable Binding Affinity Prediction of Bromodomain Inhibitors: A Computational Study. J Chem Theory Comput. doi:10.1021/acs.jctc.6b00794 Bhati, A. P., Wan, S., Wright, D. W., & Coveney, P. V. (2016). Rapid, Accurate, Precise, and Reliable Relative Free Energy Prediction Using Ensemble Based Thermodynamic Integration. J Chem Theory Comput. doi:10.1021/acs.jctc.6b00979 O'Malley, P. J. J., Babbush, R., Kivlichan, I. D., Romero, J., McClean, J. R., Barends, R., . . . Martinis, J. M. (2016). Scalable Quantum Simulation of Molecular Energies. PHYSICAL REVIEW X, 6 (3), ARTN 031007. doi:10.1103/PhysRevX.6.031007 Suter, J. L., Kabalan, L., Khader, M., & Coveney, P. V. (2015). Ab initio molecular dynamics study of the interlayer and micropore structure of aqueous montmorillonite clays. GEOCHIMICA ET COSMOCHIMICA ACTA, 169, 17-29. doi:10.1016/j.gca.2015.07.013 Itani, M. A., Schiller, U. D., Schmieschek, S., Hetherington, J., Bernabeu, M. O., Chandrashekar, H., . . . Groen, D. (2015). An automated multiscale ensemble simulation approach for vascular blood flow. JOURNAL OF COMPUTATIONAL SCIENCE, 9, 150-155. doi:10.1016/j.jocs.2015.04.008 Itani, M. A., Schiller, U. D., Schmieschek, S., Hetherington, J., Bernabeu, M. O., Chandrashekar, H., . . . Groen, D. (2015). An automated multiscale ensemble simulation approach for vascular blood flow. CoRR, abs/1504.07795. Bernabeu, M. O., Lu, Y., Lammer, J., Aiello, L. P., Coveney, P. V., & Sun, J. K. (2015). Characterization of Parafoveal Hemodynamics Associated with Diabetic Retinopathy with Adaptive Optics Scanning Laser Ophthalmoscopy and Computational Fluid Dynamics. 2015 37TH ANNUAL INTERNATIONAL CONFERENCE OF THE IEEE ENGINEERING IN MEDICINE AND BIOLOGY SOCIETY (EMBC), 8070-8073. IEEE. Suter, J. L., Groen, D., & Coveney, P. V. (2015). Chemically specific multiscale modeling of clay-polymer nanocomposites reveals intercalation dynamics, tactoid self-assembly and emergent materials properties. Adv Mater, 27 (6), 966-984. doi:10.1002/adma.201403361 Suter, J. L., Groen, D., & Coveney, P. V. (2015). Clay-polymer nanocomposites: chemically specific multiscale modeling of clay-polymer nanocomposites reveals intercalation dynamics, tactoid self-assembly and emergent materials properties (adv. Mater. 6/2015). Advanced materials (Deerfield Beach, Fla.), 27 (6), 957-?. doi:10.1002/adma.201570034 Sadiq, S. K., & Coveney, P. V. (2015). Computing the Role of Near Attack Conformations in an Enzyme-Catalyzed Nucleophilic Bimolecular Reaction. JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 11 (1), 316-324. doi:10.1021/ct5008845 Franco, C. A., Jones, M. L., Bernabeu, M. O., Geudens, I., Mathivet, T., Rosa, A., . . . Gerhardt, H. (2015). Dynamic Endothelial Cell Rearrangements Drive Developmental Vessel Regression. PLOS BIOLOGY, 13 (4), ARTN e1002125. doi:10.1371/journal.pbio.1002125 Suter, J. L., Groen, D., & Coveney, P. V. (2015). Mechanism of Exfoliation and Prediction of Materials Properties of Clay-Polymer Nanocomposites from Multiscale Modeling. NANO LETTERS, 15 (12), 8108-8113. doi:10.1021/acs.nanolett.5b03547 Deuzing, I. P., Charpentier, C., Wright, D. W., Matheron, S., Paton, J., Frentz, D., . . . Beerens, N. (2015). Mutation V111I in HIV-2 reverse transcriptase increases the fitness of the nucleoside analogue-resistant K65R and Q151M viruses. J Virol, 89 (1), 833-843. doi:10.1128/JVI.02259-14 Wan, S., Knapp, B., Wright, D. W., Deane, C. M., & Coveney, P. V. (2015). Rapid, Precise, and Reproducible Prediction of Peptide-MHC Binding Affinities from Molecular Dynamics That Correlate Well with Experiment. JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 11 (7), 3346-3356. doi:10.1021/acs.jctc.5b00179 Swadling, J. B., Wright, D. W., Suter, J. L., & Coveney, P. V. (2015). Structure, Dynamics, and Function of the Hammerhead Ribozyme in Bulk Water and at a Clay Mineral Surface from Replica Exchange Molecular Dynamics. LANGMUIR, 31 (8), 2493-2501. doi:10.1021/la503685t Tranter, A., Sofia, S., Seeley, J., Kaicher, M., McClean, J., Babbush, R., . . . Love, P. J. (2015). The Bravyi-Kitaev transformation: Properties and applications. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 115 (19), 1431-1441. doi:10.1002/qua.24969 Bunney, T. D., Wan, S., Thiyagarajan, N., Sutto, L., Williams, S. V., Ashford, P., . . . Katan, M. (2015). The Effect of Mutations on Drug Sensitivity and Kinase Activity of Fibroblast Growth Factor Receptors: A Combined Experimental and Theoretical Study. EBioMedicine, 2 (3), 194-204. Groen, D., Abou Chacra, D., Nash, R. W., Jaros, J., Bernabeu, M. O., & Coveney, P. V. (2015). Weighted Decomposition in High-Performance Lattice-Boltzmann Simulations: Are Some Lattice Sites More Equal than Others?. SOLVING SOFTWARE CHALLENGES FOR EXASCALE, 8759, 28-38. doi:10.1007/978-3-319-15976-8_2 Davies, G. B., Krüger, T., Coveney, P. V., Harting, J., & Bresme, F. (2014). Assembling ellipsoidal particles at fluid interfaces using switchable dipolar capillary interactions. Adv Mater, 26 (39), 6715-6719. doi:10.1002/adma.201402419