Prof Peter Coveney - Publications

    2014

    • Borgdorff, J., Ben Belgacem, M., Bona-Casas, C., Fazendeiro, L., Groen, D., Hoenen, O., Mizeranschi, A., Suter, J. L., Coster, D., Coveney, P. V., Dubitzky, W., Hoekstra, A. G., Strand, P., Chopard, B. (2014). Performance of distributed multiscale simulations. Philos Trans A Math Phys Eng Sci 372(2021) doi:10.1098/rsta.2013.0407. Author URL
    • Coveney, P. V., Diaz, V., Hunter, P., Viceconti, M. (2014). Computational Biomedicine: Modelling the Human Body. Oxford University Press. Publisher URL
    • Karabasov, S., Nerukh, D., Hoekstra, A., Chopard, B., Coveney, P. V. (2014). Multiscale modelling: approaches and challenges. Philos Trans A Math Phys Eng Sci 372(2021) doi:10.1098/rsta.2013.0390. Author URL
    • Martin, H. S., Jha, S., Coveney, P. V. (2014). Comparative Analysis of Nucleotide Translocation through Protein Nanopores Using Steered Molecular Dynamics and an Adaptive Biasing Force. J Comput Chem doi:10.1002/jcc.23525. Author URL
    • 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. Author URL
    • Zasada, S. J., Chang, D. C. W., Haidar, A. N., Coveney, P. V. (2014). Flexible composition and execution of large scale applications on distributed e-infrastructures. JOURNAL OF COMPUTATIONAL SCIENCE 5(1), 51-62 doi:10.1016/j.jocs.2013.10.009. Author URL

    2013

    • Bernabeu, M. O., Nash, R. W., Groen, D., Carver, H. B., Krüger, T., Coveney, P. V., Hetherington, J. (2013). Impact of blood rheology on wall shear stress in a model of the middle cerebral artery. Interface Focus 3(2) doi:10.1098/rsfs.2012.0094.
    • Buchsbaum, S. F., Mitchell, N., Martin, H., Wiggin, M., Marziali, A., Coveney, P. V., Siwy, Z., Howorka, S. (2013). Disentangling Steric and Electrostatic Factors in Nanoscale Transport Through Confined Space. Nano Lett doi:10.1021/nl401968r. Author URL
    • Christov, C. Z., Lodola, A., Karabencheva-Christova, T. G., Wan, S., Coveney, P. V., Mulholland, A. J. (2013). Conformational Effects on the pro-S Hydrogen Abstraction Reaction in Cyclooxygenase-1: An Integrated QM/MM and MD Study. BIOPHYSICAL JOURNAL 104(5), L5-L7 doi:10.1016/j.bpj.2013.01.040. Author URL
    • Coveney, P. V., Diaz-Zuccarini, V., Graf, N., Hunter, P., Kohl, P., Tegner, J., Viceconti, M. (2013). Integrative approaches to computational biomedicine. INTERFACE FOCUS 3(2), ARTN 20130003 doi:10.1098/rsfs.2013.0003. Author URL
    • Henrich, O., Stratford, K., Coveney, P. V., Cates, M. E., Marenduzzo, D. (2013). Rheology of cubic blue phases. SOFT MATTER 9(43), 10243-10256 doi:10.1039/c3sm50228g. Author URL
    • Hunter, P., Chapman, T., Coveney, P. V., de Bono, B., Diaz, V., Fenner, J., Frangi, A. F., Harris, P., Hose, R., Kohl, P., Lawford, P., McCormack, K., Mendes, M., Omholt, S., Quarteroni, A., Shublaq, N., Skar, J., Stroetmann, K., Tegner, J., Thomas, S. R., Tollis, I., Tsamardinos, I., van Beek, J. H. G. M., Viceconti, M. (2013). A vision and strategy for the virtual physiological human: 2012 update. INTERFACE FOCUS 3(2), ARTN 20130004 doi:10.1098/rsfs.2013.0004. Author URL
    • Koennyu, B., Sadiq, S. K., Turanyi, T., Hirmondo, R., Mueller, B., Kraeusslich, H. -. G., Coveney, P. V., Mueller, V. (2013). Gag-Pol Processing during HIV-1 Virion Maturation: A Systems Biology Approach. PLOS COMPUTATIONAL BIOLOGY 9(6), ARTN e1003103 doi:10.1371/journal.pcbi.1003103. Author URL
    • Kunze, M. B., Wright, D. W., Werbeck, N. D., Kirkpatrick, J., Coveney, P. V., Hansen, D. F. (2013). Loop Interactions and Dynamics Tune the Enzymatic Activity of the Human Histone Deacetylase 8. J Am Chem Soc 135(47), 17862-17868 doi:10.1021/ja408184x. Author URL
    • Lecarpentier, D., Wittenburg, P., Elbers, W., Michelini, A., Kanso, R., Coveney, P., Baxter, R. (2013). EUDAT: A New Cross-Disciplinary Data Infrastructure for Science. International Journal of Digital Curation 8(1), 279-287 doi:10.2218/ijdc.v8i1.260.
    • Shublaq, N., Sansom, C., Coveney, P. V. (2013). Patient-Specific Modelling in Drug Design, Development and Selection Including its Role in Clinical Decision-Making. Chem Biol Drug Des 81(1), 5-12 doi:10.1111/j.1747-0285.2012.01444.x. Author URL
    • Swadling, J. B., Suter, J. L., Greenwell, H. C., Coveney, P. V. (2013). Influence of Surface Chemistry and Charge on Mineral-RNA Interactions. Langmuir 29(5), 1573-1583 doi:10.1021/la303352g. Author URL
    • Wright, D. W., Deuzing, I. P., Flandre, P., van den Eede, P., Govaert, M., Setiawan, L., Coveney, P. V., Marcelin, A. G., Calvez, V., Boucher, C. A., Beerens, N. (2013). A Polymorphism at Position 400 in the Connection Subdomain of HIV-1 Reverse Transcriptase Affects Sensitivity to NNRTIs and RNaseH Activity. PLoS One 8(10), e74078- doi:10.1371/journal.pone.0074078. Author URL

    2012

    • Coveney, P. V., Shublaq, N. W. (2012). Computational Biomedicine: A Challenge for the Twenty-First Century. Stud Health Technol Inform 174, 105-110 Author URL
    • Coveney, P. V., Swadling, J. B., Wattis, J. A., Greenwell, H. C. (2012). Theory, modelling and simulation in origins of life studies. Chem Soc Rev 41(16), 5430-5446 doi:10.1039/c2cs35018a. Author URL
    • Coveney, PV,, Shublaq, N. (2012). Computational Biomedicine: A Challenge for the Twenty-First Century. Studies in Health Technologies and Informatics Stud Health Technol Inform 174, 105-110
    • Groen, D., Borgdorff, J., Bona-Casas, C., Hetherington, J., Nash, R. W., Zasada, S. J., Saverchenko, I., Mamonski, M., Kurowski, K., Bernabeu, M. O., Hoekstra, A. G., Coveney, P. V. (2012). Flexible composition and execution of high performance, high fidelity multiscale biomedical simulations. Interface Focus April 6 3, 2- doi:10.1098/rsfs.2012.0087. Author URL Publisher URL
    • Groen, D., Hetherington, J., Carver, H. B., Nash, R. W., Bernabeu, M. O., Coveney, P. V. (2012). Analysing and modelling the performance of the HemeLB lattice-Boltzmann simulation environment. Journal of Computational Science 4, 5- doi:10.1016/j.jocs.2013.03.002. Author URL Publisher URL
    • Groen, D., Hetherington, J., Carver, H. B., Nash, R. W., Bernabeu, M. O., Coveney, P. V. (2012). Analyzing and Modeling the Performance of the HemeLB Lattice-Boltzmann Simulation Environment. CoRR abs/1209.3972
    • Groen, D., Zasada, S. J., Coveney, P. V. (2012). Survey of multiscale and multiphysics applications and communities. Author URL
    • Hall, B. A., Wright, D. W., Jha, S., Coveney, P. V. (2012). Quantized Water Access to the HIV-1 Protease Active Site as a Proposed Mechanism for Cooperative Mutations in Drug Affinity. Biochemistry 51(33), 6487-6489 doi:10.1021/bi300432u. Author URL
    • Nash, R. W., Carver, H. B., Bernabeu, M. O., Hetherington, J., Groen, D., Krüger, T., Coveney, P. V. (2012). Choice of boundary condition for lattice-Boltzmann simulation of moderate-Reynolds-number flow in complex domains. Phys. Rev. E 89, 023303- doi:10.1103/PhysRevE.89.023303. Author URL Publisher URL
    • Shublaq, N. W., Coveney, P. V. (2012). Merging Genomic and Phenomic Data for Research and Clinical Impact. Stud Health Technol Inform 174, 111-115 Author URL
    • Shublaq, N., Coveney, P. V. (2012). Merging genomic and phenomic data for research and clinical impact. Studies in Health Technologies and Informatics Stud Health Technol Informat 174, 111-115
    • Swadling, J. B., Coveney, P. V., Greenwell, H. C. (2012). Stability of free and mineral-protected nucleic acids: Implications for the RNA world. GEOCHIMICA ET COSMOCHIMICA ACTA 83, 360-378 doi:10.1016/j.gca.2011.12.023. Author URL
    • Wan, S., Coveney, P. V. (2012). Regulation of JAK2 activation by Janus homology 2: evidence from molecular dynamics simulations. J Chem Inf Model 52(11), 2992-3000 doi:10.1021/ci300308g. Author URL
    • Wan, S., Wright, D. W., Coveney, P. V. (2012). Mechanism of Drug Efficacy Within the EGF Receptor Revealed by Microsecond Molecular Dynamics Simulation. Mol Cancer Ther 11(11), 2394-2400 doi:10.1158/1535-7163.MCT-12-0644-T. Author URL
    • Wright, D. W., Hall, B. A., Kellam, P., Coveney, P. V. (2012). Global Conformational Dynamics of HIV-1 Reverse Transcriptase Bound to Non-Nucleoside Inhibitors. Biology (Basel) 1(2), 222-244 doi:10.3390/biology1020222. Author URL
    • Wright, D. W., Sadiq, S. K., Coveney, P. V. (2012). Thumbs Down: Subdomain Rearrangements in the Drug Bound HIV-1 Reverse Transcriptase. BIOPHYSICAL JOURNAL 102(3), 64A-64A Author URL
    • Wright, D. W., Sadiq, S. K., De Fabritiis, G., Coveney, P. V. (2012). Thumbs Down for HIV: Domain Level Rearrangements Do Occur in the NNRTI-Bound HIV-1 Reverse Transcriptase. J Am Chem Soc 134(31), 12885-12888 doi:10.1021/ja301565k. Author URL
    • Wright, D. W., Wan, S., Shublaq, N., Zasada, S. J., Coveney, P. V. (2012). From base pair to bedside: molecular simulation and the translation of genomics to personalized medicine. Wiley Interdiscip Rev Syst Biol Med 4(6), 585-598 doi:10.1002/wsbm.1186. Author URL
    • Zasada, S. J., Mamonski, M., Groen, D., Borgdorff, J., Saverchenko, I., Piontek, T., Kurowski, K., Coveney, P. V. (2012). Distributed infrastructure for multiscale computing. 2012 IEEE/ACM 16TH INTERNATIONAL SYMPOSIUM ON DISTRIBUTED SIMULATION AND REAL TIME APPLICATIONS (DS-RT). ( pp.65-74). Author URL
    • Zasada, S. J., Wang, T., Haidar, A., Liu, E., Graf, N., Clapworthy, G., Manos, S., Coveney, P. V. (2012). IMENSE: An e-infrastructure environment for patient specific multiscale data integration, modelling and clinical treatment. JOURNAL OF COMPUTATIONAL SCIENCE 3(5), 314-327 doi:10.1016/j.jocs.2011.07.001. Author URL

    2011

    • Biferale, L., Coveney, P. V., Ubertini, S., Succi, S. (2011). Discrete simulation of fluid dynamics: applications PREFACE. PHILOS T R SOC A 369(1945), 2384-2386 doi:10.1098/rsta.2011.0102.
    • Biferale, L., Coveney, P. V., Ubertini, S., Succi, S. (2011). Discrete simulation of fluid dynamics: methods PREFACE. PHILOS T R SOC A 369(1944), 2152-2154 doi:10.1098/rsta.2011.0101.
    • Boghosian, B. M., Brown, A., Latt, J., Tang, H., Fazendeiro, L. M., Coveney, P. V. (2011). Unstable periodic orbits in the Lorenz attractor. PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES. ( Vol. 369 pp.2345-2353). ROYAL SOC.
    • Boghosian, B. M., Fazendeiro, L. M., Latt, J., Tang, H., Coveney, P. V. (2011). New variational principles for locating periodic orbits of differential equations. PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES. ( Vol. 369 pp.2211-2218). ROYAL SOC.
    • Chang, D. C. W., Zasada, S. J., Coveney, P. V. (2011). The Application Hosting Environment 3.0: Simplifying Biomedical Simulations Using RESTful Web Services. 2012 25TH INTERNATIONAL SYMPOSIUM ON COMPUTER-BASED MEDICAL SYSTEMS (CBMS). Author URL
    • Coveney, P. V., Diaz, V., Hunter, P., Kohl, P., Viceconti, M. (2011). The Virtual Physiological Human. INTERFACE FOCUS 1(3), 281-285 doi:10.1098/rsfs.2011.0020. Author URL
    • Diaz, V. A. (2011). Editor of: The Virtual Physiological Human. Interface Focus 1(3).
    • Groen, D., Henrich, O., Janoschek, F., Coveney, P., Harting, J. (2011). Lattice-Boltzmann methods in fluid dynamics: Turbulence and complex colloidal fluids. Jülich Supercomputing Centre (JSC). Publisher URL
    • Haidar, A. N., Zasada, S. J., Coveney, P. V., Abdallah, A. E., Beckles, B., Jones, M. A. S. (2011). Audited credential delegation: a usable security solution for the virtual physiological human toolkit. INTERFACE FOCUS 1(3), 462-473 doi:10.1098/rsfs.2010.0026. Author URL
    • Henrich, O., Stratford, K., Marenduzzo, D., Coveney, P. V., Cates, M. E. (2011). Confined cubic blue phases under shear. Author URL
    • Henrich, O., Stratford, K., Marenduzzo, D., Coveney, P. V., Cates, M. E. (2011). Rheology of lamellar liquid crystals in two and three dimensions: a simulation study. Soft Matter 8, 3817-3831 doi:10.1039/C2SM07374A. Author URL Publisher URL
    • Hewer, T., Nekovee, M., Coveney, P. V. (2011). Universality of Performance Parameters in Vehicular ad hoc Networks. IEEE COMMUN LETT 15(9), 947-949 doi:10.1109/LCOMM.2011.062911.110710.
    • Marias, K., Dionysiou, D., Sakkalis, V., Graf, N., Bohle, R. M., Coveney, P. V., Wan, S., Folarin, A., Buechler, P., Reyes, M., Clapworthy, G., Liu, E., Sabczynski, J., Bily, T., Roniotis, A., Tsiknakis, M., Kolokotroni, E., Giatili, S., Veith, C., Messe, E., Stenzhorn, H., Kim, Y. -. J., Zasada, S., Haidar, A. N., May, C., Bauer, S., Wang, T., Zhao, Y., Karasek, M., Grewer, R., Franz, A., Stamatakos, G. (2011). Clinically driven design of multi-scale cancer models: the ContraCancrum project paradigm. INTERFACE FOCUS 1(3), 450-461 doi:10.1098/rsfs.2010.0037. Author URL
    • Sadiq, S. K., Konnyu, B., Muller, V., Coveney, P. V. (2011). Reaction Kinetics of Catalyzed Competitive Heteropolymer Cleavage. J PHYS CHEM B 115(37), 11017-11027 doi:10.1021/jp206321b.
    • Shublaq, N., Zasada, S., Coveney, P. (2011). Exciting Times in Computational Science. Journal of Computational Science 2(4), 315-315 doi:10.1016/j.jocs.2011.11.001.
    • Suter, J. L., Coveney, P. V., Anderson, R. L., Greenwell, H. C., Cliffe, S. (2011). Rule based design of clay-swelling inhibitors. ENERG ENVIRON SCI 4(11), 4572-4586 doi:10.1039/c1ee01280k.
    • Wan, S., Coveney, P. V. (2011). Molecular Dynamics Simulation Reveals Structural and Thermodynamic Features of Kinase Activation by Cancer Mutations Within the Epidermal Growth Factor Receptor. J Comput Chem 32(13), 2843-2852 doi:10.1002/jcc.21866. Author URL
    • Wan, S., Coveney, P. V. (2011). Rapid and accurate ranking of binding affinities of epidermal growth factor receptor sequences with selected lung cancer drugs. J R Soc Interface 8(61), 1114-1127 doi:10.1098/rsif.2010.0609. Author URL
    • Wright, D. W., Coveney, P. V. (2011). Resolution of Discordant HIV-1 Protease Resistance Rankings Using Molecular Dynamics Simulations. J Chem Inf Model 51(10), 2636-2649 doi:10.1021/ci200308r. Author URL
    • Zasada, S. J., Haidar, A. N., Coveney, P. V. (2011). On the usability of grid middleware and security mechanisms. Philos Trans A Math Phys Eng Sci 369(1949), 3413-3428 doi:10.1098/rsta.2011.0131. Author URL

    2010

    • Anderson, R. L., Greenwell, H. C., Suter, J. L., Jarvis, R. M., Coveney, P. V. (2010). Towards the design of new and improved drilling fluid additives using molecular dynamics simulations. ANAIS DA ACADEMIA BRASILEIRA DE CIENCIAS. ( Vol. 82 pp.43-60). ACAD BRASILEIRA DE CIENCIAS.
    • Anderson, R. L., Ratcliffe, I., Greenwell, H. C., Williams, P. A., Cliffe, S., Coveney, P. V. (2010). Clay swelling - A challenge in the oilfield. EARTH-SCI REV 98(3-4), 201-216 doi:10.1016/j.earscirev.2009.11.003.
    • Annett, J. F., Coveney, P. V. (2010). Special section: CompSci07, Computational Science 2007: Interdisciplinary challenges and perspectives, from the Grid to e-Science. FUTURE GENER COMP SY 26(3), 504-505 doi:10.1016/j.future.2009.10.009.
    • Cooper, J., Cervenansky, F., De Fabritiis, G., Fenner, J., Friboulet, D., Giorgino, T., Manos, S., Martelli, Y., Villa-Freixa, J., Zasada, S., Lloyd, S., McCormack, K., Coveney, P. V. (2010). The Virtual Physiological Human TOOLKIT. PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES. ( Vol. 368 pp.3925-3936). ROYAL SOC.
    • Coveney, P. V., Giupponi, G., Jha, S., Manos, S., MacLaren, J., Pickles, S. M., Saksena, R. S., Soddemann, T., Suter, J. L., Thyveetil, M., Zasada, S. J. (2010). Large scale computational science on federated international grids: The role of switched optical networks. FUTURE GENER COMP SY 26(1), 99-110 doi:10.1016/j.future.2008.09.013.
    • Coveney, P. V., Saksena, R. S. (2010). Mesoscale simulations of the rheology of periodic cubic and smectic mesophases in ternary amphiphilic mixtures. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 239 Author URL
    • Coveney, P. V., Wright, D. W., Sadiq, S. K. (2010). Rapid and Accurate Binding Free Energy Prediction for Inhibitor-Bound HIV-1 Enzymes. BIOPHYSICAL JOURNAL 98(3), 572A-572A Author URL
    • Doctors, G. M., Mazzeo, M. D., Coveney, P. V. (2010). A computationally efficient method for simulating fluid flow in elastic pipes in three dimensions. COMPUT PHYS COMMUN 181(9), 1584-1592 doi:10.1016/j.cpc.2010.05.012.
    • Fazendeiro, L., Boghosian, B. M., Coveney, P. V., Laett, J. (2010). Unstable periodic orbits in weak turbulence. JOURNAL OF COMPUTATIONAL SCIENCE 1(1), 13-23 doi:10.1016/j.jocs.2010.03.004. Author URL
    • Hewer, T. D., Nekovee, M., Coveney, P. V. (2010). Reducing Congestion in Obstructed Highways with Traffic Data Dissemination Using Ad hoc Vehicular Networks. EURASIP J ADV SIG PR , 169503 doi:10.1155/2010/169503.
    • Hunter, P., Coveney, P. V., de Bono, B., Diaz, V., Fenner, J., Frangi, A. F., Harris, P., Hose, R., Kohl, P., Lawford, P., McCormack, K., Mendes, M., Omholt, S., Quarteroni, A., Skar, J., Tegner, J., Thomas, S. R., Tollis, I., Tsamardinos, I., van Beek, J. H. G. M., Viceconti, M. (2010). A vision and strategy for the virtual physiological human in 2010 and beyond. PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES. ( Vol. 368 pp.2595-2614). ROYAL SOC.
    • Mazzeo, M. D., Manos, S., Coveney, P. V. (2010). In situ ray tracing and computational steering for interactive blood flow simulation. COMPUT PHYS COMMUN 181(2), 355-370 doi:10.1016/j.cpc.2009.10.013.
    • Sadiq, S. K., Wright, D. W., Kenway, O. A., Coveney, P. V. (2010). Accurate Ensemble Molecular Dynamics Binding Free Energy Ranking of Multidrug-Resistant HIV-1 Proteases. J Chem Inf Model 50(5), 890-905 doi:10.1021/ci100007w. Author URL
    • Saksena, R. S., Coveney, P. V. (2010). Defect detection and influence on stress response in sheared liquid crystalline materials. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 239 Author URL
    • Saksena, R. S., Coveney, P. V. (2010). Petascale lattice-Boltzmann simulations of dynamical processes in ternary amphiphilic liquid crystalline systems. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 239 Author URL
    • Saksena, R. S., Mazzeo, M. D., Zasada, S. J., Coveney, P. V. (2010). Petascale lattice-Boltzmann studies of amphiphilic cubic liquid crystalline materials in a globally distributed high-performance computing and visualization environment. Philos Trans A Math Phys Eng Sci 368(1925), 3983-3999 doi:10.1098/rsta.2010.0160. Author URL
    • Swadling, J. B., Coveney, P. V., Greenwell, H. C. (2010). Clay Minerals Mediate Folding and Regioselective Interactions of RNA: A Large-Scale Atomistic Simulation Study. J Am Chem Soc 132(39), 13750-13764 doi:10.1021/ja104106y. Author URL
    • Swadling, J. B., Coveney, P. V., Greenwell, H. C. (2010). Computer simulation study of the interaction of RNA with montmorillonite clay. GEOCHIMICA ET COSMOCHIMICA ACTA. ( Vol. 74 pp.A1012-A1012). PERGAMON-ELSEVIER SCIENCE LTD.
    • Zasada, S. J., Coveney, P. V. (2010). Computational Biomedicine: The Role of Workflow Tools. ICCS 2010 - INTERNATIONAL CONFERENCE ON COMPUTATIONAL SCIENCE, PROCEEDINGS. ( Vol. 1 pp.2747-2755). ELSEVIER SCIENCE BV.

    2009

    • Anderson, R. L., Greenwell, H. C., Suter, J. L., Coveney, P. V., Thyveetil, M. A. (2009). Determining materials properties of natural composites using molecular simulation. J MATER CHEM 19(39), 7251-7262 doi:10.1039/b909119j.
    • Coveney, P. V., Atkinson, M. P. (2009). Crossing boundaries: computational science, e-Science and global e-Infrastructure INTRODUCTION. PHILOS T R SOC A 367(1897), 2425-2427 doi:10.1098/rsta.2009.0061.
    • Coveney, P. V., Atkinson, M. P. (2009). Crossing boundaries: computational science, e-Science and global e-Infrastructure PREFACE. PHILOS T R SOC A 367(1898), 2621-2621 doi:10.1098/rsta.2009.0102.
    • Gavaghan, D., Coveney, P. V., Kohl, P. (2009). The virtual physiological human: tools and applications I. PHILOS T R SOC A 367(1895), 1817-1821 doi:10.1098/rsta.2009.0070.
    • Greenwell, H. C., Coveney, P. V. (2009). Investigating organic-clay interactions. GEOCHIMICA ET COSMOCHIMICA ACTA. ( Vol. 73 pp.A463-A463). PERGAMON-ELSEVIER SCIENCE LTD.
    • Hewer, T., Nekovee, M., Coveney, P. V. (2009). Parameter exploration in parallel for dynamic vehicular network efficiency. International Conference on Advances in Computational Tools for Engineering Applications, 2009: ACTEA '09. ( pp.16-20). Los Alamitos, US IEEE Computer Society. Publisher URL
    • Hewer, T., Nekovee, M., Coveney, P. V. (2009). Parameter Exploration in Parallel for Dynamic Vehicular Network Efficiency. 2009 INTERNATIONAL CONFERENCE ON ADVANCES IN COMPUTATIONAL TOOLS FOR ENGINEERING APPLICATIONS. ( pp.16-20). IEEE.
    • Kohl, P., Coveney, P. V., Gavaghan, D. (2009). The virtual physiological human: tools and applications II INTRODUCTION. PHILOS T R SOC A 367(1896), 2121-2123 doi:10.1098/rsta.2009.0071.
    • Martin, H., Jha, S., Howorka, S., Coveney, P. (2009). Determination of Free Energy Profiles for the Translocation of Polynucleotides through alpha-Hemolysin Nanopores using Non-Equilibrium Molecular Dynamics Simulations. J CHEM THEORY COMPUT 5(8), 1955-2192 doi:10.1021/ct9000894.
    • Saksena, R. S., Boghosian, B., Fazendeiro, L., Kenway, O. A., Manos, S., Mazzeo, M. D., Sadiq, S. K., Suter, J. L., Wright, D., Coveney, P. V. (2009). Real science at the petascale. PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES. ( Vol. 367 pp.2557-2571). ROYAL SOC.
    • Saksena, R. S., Coveney, P. V. (2009). Rheological response and dynamics of the amphiphilic diamond phase from kinetic lattice-Boltzmann simulations. P ROY SOC A-MATH PHY 465(2106), 1977-2002 doi:10.1098/rspa.2008.0479.
    • Saksena, R. S., Coveney, P. V. (2009). Shear rheology of amphiphilic cubic liquid crystals from large-scale kinetic lattice-Boltzmann simulations. SOFT MATTER 5(22), 4446-4463 doi:10.1039/b911884e.
    • Sloot, P. M. A., Coveney, P. V., Ertaylan, G., Muller, V., Boucher, C. A., Bubak, M. (2009). HIV decision support: from molecule to man. PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES. ( Vol. 367 pp.2691-2703). ROYAL SOC.
    • Suter, J. L., Anderson, R. L., Greenwell, H. C., Coveney, P. V. (2009). Recent advances in large-scale atomistic and coarse-grained molecular dynamics simulation of clay minerals. J MATER CHEM 19(17), 2482-2493 doi:10.1039/b820445d.
    • Suter, J. L., Coveney, P. V. (2009). Computer simulation study of the materials properties of intercalated and exfoliated poly(ethylene)glycol clay nanocomposites. SOFT MATTER 5(11), 2239-2251 doi:10.1039/b822666k.
    • Suter, J. L., Coveney, P. V. (2009). Materials properties of clay nanocomposites: onset of negative Poisson ratio in large-scale molecular dynamics simulation. SOFT MATTER 5(20), 3896-3904 doi:10.1039/b907590a.
    • Wan, S. Z., Coveney, P. V. (2009). A Comparative Study of the COX-1 and COX-2 Isozymes Bound to Lipid Membranes. J COMPUT CHEM 30(7), 1038-1050 doi:10.1002/jcc.21130.
    • Zasada, S. J., Coveney, P. V. (2009). Virtualizing access to scientific applications with the Application Hosting Environment. COMPUT PHYS COMMUN 180(12), 2513-2525 doi:10.1016/j.cpc.2009.06.008.

    2008

    • Chen, B., Evans, J. R. G., Greenwell, H. C., Boulet, P., Coveney, P. V., Bowden, A. A., Whiting, A. (2008). A critical appraisal of polymer-clay nanocomposites. Chemical Society Reviews 37, 568-594 doi:10.1039/b702653f.
    • Clapworthy, G., Viceconti, M., Coveney, P. V., Kohl, P. (2008). The virtual physiological human: building a framework for computational biomedicine. PHILOS T R SOC A 366(1878), 2975-2978 doi:10.1098/rsta.2008.0103.
    • De Fabritiis, G., Coveney, P. V., Villa-Freixa, J. (2008). Energetics of K+ permeability through Gramicidin A by forward-reverse steered molecular dynamics. PROTEINS 73(1), 185-194 doi:10.1002/prot.22036.
    • De Fabritiis, G., Geroult, S., Coveney, P. V., Waksman, G. (2008). Insights from the energetics binding at the domain-ligand of the Src SH2 domain of water interface. Proteins: Structure, Function, and Bioinformatics 72(4), 1290-1297 doi:10.1002/prot.22027. Author URL
    • Delgado-Buscalioni, R., Coveney, P. V., De Fabritiis, G. (2008). Towards multi-scale modelling of complex liquids using hybrid particle-continuum schemes. PROCEEDINGS OF THE INSTITUTION OF MECHANICAL ENGINEERS PART C-JOURNAL OF MECHANICAL ENGINEERING SCIENCE. ( Vol. 222 pp.769-776). PROFESSIONAL ENGINEERING PUBLISHING LTD.
    • Fenner, J. W., Brook, B., Clapworthy, G., Coveney, P. V., Feipel, V., Gregersen, H., Hose, D. R., Kohl, P., Lawford, P., McCormack, K. M., Pinney, D., Thomas, S. R., Jan, S. V. S., Waters, S., Viceconti, M. (2008). The EuroPhysiome, STEP and a roadmap for the virtual physiological human. PHILOS T R SOC A 366(1878), 2979-2999 doi:10.1098/rsta.2008.0089.
    • Hewer, T. D., Nekovee, M., Saksena, R. S., Coveney, P. V. (2008). Challenges of Large-scale Vehicular and Mobile Ad hoc Network Simulation. UK E-Science All Hands Meeting.
    • Mazzeo, M. D., Coveney, P. V. (2008). HemeLB: A high performance parallel lattice-Boltzmann code for large scale fluid flow in complex geometries. COMPUT PHYS COMMUN 178(12), 894-914 doi:10.1016/j.cpc.2008.02.013.
    • Sadiq, S. K., Mazzeo, M. D., Zasada, S. J., Manos, S., Stoica, I., Gale, C. V., Watson, S. J., Kellam, P., Brew, S., Coveney, P. V. (2008). Patient-specific simulation as a basis for clinical decision-making. PHILOS T R SOC A 366(1878), 3199-3219 doi:10.1098/rsta.2008.0100.
    • Sadiq, S. K., Wright, D., Watson, S. J., Zasada, S. J., Stoica, I., Coveney, P. V. (2008). Automated molecular simulation based binding affinity calculator for ligand-bound HIV-1 proteases. J CHEM INF MODEL 48(9), 1909-1919 doi:10.1021/ci8000937.
    • Saksena, R. S., Coveney, P. V. (2008). Self-assembly of ternary cubic, hexagonal, and lamellar mesophases using the lattice-Boltzmann kinetic method. J PHYS CHEM B 112(10), 2950-2957 doi:10.1021/jp0731506.
    • Scott, D. J., Manos, S., Coveney, P. V. (2008). Design of electroceramic materials using artificial neural networks and multiobjective evolutionary algorithms. J Chem Inf Model 48(2), 262-273 doi:10.1021/ci700269r. Author URL
    • Scott, D. J., Manos, S., Coveney, P. V., Rossiny, J. C., Fearn, S., Kilner, J. A., Pullar, R. C., Alford, N. M., Axelsson, A. K., Zhang, Y., Chen, L., Yang, S., Evans, J. R., Sebastian, M. T. (2008). Functional ceramic materials database: An online resource for materials research. J Chem Inf Model 48(2), 449-455 doi:10.1021/ci700270v. Author URL
    • Scott, D. J., Manos, S., Coveney, P. V., Rossiny, S., Fearn, S., Kilner, J. A., Pullar, R. C., Alford, N. M., Axelsson, A. -. K., Zhang, Y., Chen, L., Yang, S., Evans, J. R. G., Sebastian, M. T. (2008). Functional ceramics materials database: An online resource for materials research. Journal of Chemical Information and Modeling 48(2), 449-455 doi:10.1021/ci700270v.
    • Stoica, I., Sadiq, S. K., Coveney, P. V. (2008). Rapid and accurate prediction of binding free energies for saquinavir-bound HIV-1 proteases. J AM CHEM SOC 130(8), 2639-2648 doi:10.1021/ja0779250.
    • Thyveetil, M. A., Coveney, P. V., Greenwell, H. C., Suter, J. L. (2008). Computer simulation study of the structural stability and materials properties of DNA-intercalated layered double hydroxides. J AM CHEM SOC 130(14), 4742-4756 doi:10.1021/ja077679s.
    • Thyveetil, M. A., Coveney, P. V., Greenwell, H. C., Suter, J. L. (2008). Role of host layer flexibility in DNA guest intercalation revealed by computer simulation of layered nanomaterials. J AM CHEM SOC 130(37), 12485-12495 doi:10.1021/ja8037068.
    • Wan, S., Flower, D. R., Coveney, P. V. (2008). Toward an atomistic understanding of the immune synapse: Large-scale molecular dynamics simulation of a membrane-embedded TCR-pMHC-CD4 complex. Mol Immunol 45(5), 1221-1230 doi:10.1016/j.molimm.2007.09.022. Author URL

    2007

    • Boulet, P., Greenwell, H. C., Chen, B., Bowden, A. A., Beurroies, I., Salles, F., Coveney, P. V., Evans, J. R. G., Whiting, A. (2007). Large scale simulations of poly(propylene oxide) amine/Na+-montmorillonite using a molecular dynamics approach. Studies in Surface Science and Catalysis 160, 311-318
    • Coveney, P. V., Saksena, R. S., Zasada, S. J., McKeown, M., Pickles, S. (2007). The application hosting environment: Lightweight middleware for grid-based computational science. Computer Physics Communications 176, 406-418 doi:10.1016/j.cpc.2006.11.011.
    • De Fabritiis, G., Serrano, M., Delgado-Buscalioni, R., Coveney, P. V. (2007). Fluctuating hydrodynamic modeling of fluids at the nanoscale. PHYS REV E 75(2), 026307 doi:10.1103/PhysRevE.75.026307.
    • De Fabrits, G., Vllla-Freixa, J., Coveney, P. V. (2007). Multiscale modelling of permeation through membrane channels using pregenerated molecular dynamics trajectories. INTERNATIONAL JOURNAL OF MODERN PHYSICS C. ( Vol. 18 pp.511-519). WORLD SCIENTIFIC PUBL CO PTE LTD.
    • Fowler, P. W., Balali-Mood, K., Deol, S., Coveney, P. V., Sansom, M. S. P. (2007). Monotopic enzymes and lipid bilayers: A comparative study. BIOCHEMISTRY-US 46(11), 3108-3115 doi:10.1021/bi602455n.
    • Fowler, P., Geroult, S., Jha, S., Waksman, G., Coveney, P. (2007). Rapid, accurate, and precise calculation of relative binding affinities for the SH2 domain using a computational grid. Journal of Chemical Theory and Computation 3, 1193-1202 doi:10.1021/ct6003017.
    • Giuppon, G., De Fabritiis, G., Coveney, P. V. (2007). A coupled molecular-continuum hybrid model for the simulation of macromolecular dynamics. INTERNATIONAL JOURNAL OF MODERN PHYSICS C. ( Vol. 18 pp.520-527). WORLD SCIENTIFIC PUBL CO PTE LTD.
    • Giupponi, G., De Fabritiis, G., Coveney, P. V. (2007). Hybrid method coupling fluctuating hydrodynamics and molecular dynamics for the simulation of macromolecules. J CHEM PHYS 126(15), 154903 doi:10.1063/1.2720385.
    • Harting, J., Giupponi, G., Coveney, P. V. (2007). Structural transitions and arrest of domain growth in sheared binary immiscible fluids and microemulsions. PHYS REV E 75(4), 041504 doi:10.1103/PhysRevE.75.041504.
    • Sadiq, A. K., Wan, S., Coveney, P. V. (2007). Insights into a mutation-assisted lateral drug escape mechanism from the HIV-1 protease active site. BIOCHEMISTRY-US 46(51), 14865-14877 doi:10.1021/bi700864p.
    • Scott, D. J., Coveney, P. V., Kilner, J. A., Rossiny, J. C. H., Alford, N. M. N. (2007). Prediction of the functional properties of ceramic materials from composition using artificial neural networks. J EUR CERAM SOC 27(16), 4425-4435 doi:10.1016/j.jeurceramsoc.2007.02.212.
    • Suter, J. L., Coveney, P. V., Greenwell, H. C., Thyveetil, M. (2007). Large-scale molecular dynamics study of montmorillonite clay: Emergence of undulatory fluctuations and determination of material properties. The Journal of Physical Chemistry C 111, 8248-8259 doi:10.1021/jp070294b.
    • Thyveetil, M. A., Coveney, P. V., Suter, J. L., Greenwell, H. C. (2007). Emergence of undulations and determination of materials properties in large-scale molecular dynamics simulation of layered double hydroxides. CHEM MATER 19(23), 5510-5523 doi:10.1021/cm070923u.
    • Wattis, J. A. D., Coveney, P. V. (2007). Sequence selection during copolymerization. J PHYS CHEM B 111(32), 9546-9562 doi:10.1021/jp071767h.

    2006

    • Boulet, P., Greenwell, H. C., Stackhouse, S., Coveney, P. V. (2006). Recent advances in understanding the structure and reactivity of clays using electronic structure calculations. J MOL STRUC-THEOCHEM 762(1-3), 33-48 doi:10.1016/j.theochem.2005.10.028.
    • Chin, J., Coveney, P. V. (2006). Chirality and domain growth in the gyroid mesophase. Proceedings of the Royal Society A: Mathematical, Physical and Engineering Sciences 462, 3575-3600 doi:10.1098/rspa.2006.1741.
    • Coveney, P. V., De Fabritiis, G., Harvey, M. J., Pickles, S. M., Porter, A. R. (2006). Coupled applications on distributed resources. COMPUT PHYS COMMUN 175(6), 389-396 doi:10.1016/j.cpc.2006.05.008.
    • Coveney, P. V., Wattis, J. A. D. (2006). Coarse-graining and renormalization group methods for the elucidation of the kinetics of complex nucleation and growth processes. MOL PHYS 104(1), 177-185 doi:10.1080/00268970500317210.
    • De Fabritiis, G., Delgado-Buscalioni, R., Coveney, P. V. (2006). Multiscale modeling of liquids with molecular specificity. Physical Review Letters 97(13), 134501- doi:10.1103/PhysRevLett.97.134501.
    • De Fabritiis, G., Serrano, M., Espanol, P., Coveney, P. V. (2006). Efficient numerical integrators for stochastic models. PHYSICA A 361(2), 429-440 doi:10.1016/j.physa.2005.06.090.
    • Delgado-Buscalioni, R., Coveney, P. V. (2006). Structure of a tethered polymer under flow using molecular dynamics and hybrid molecular-continuum simulations. PHYSICA A-STATISTICAL MECHANICS AND ITS APPLICATIONS. ( Vol. 362 pp.30-35). ELSEVIER SCIENCE BV.
    • Fowler, P. W., Coveney, P. V. (2006). A computational protocol for the integration of the monotopic protein prostaglandin H2 synthase into a phospholipid bilayer. BIOPHYS J 91(2), 401-410 doi:10.1529/biophysj.105.077784.
    • Fowler, P. W., Jha, S., Coveney, P. V. (2006). STIMD: A grid-based method for accelerating the calculation of differences in binding free energies and its application to the binding of peptides to Src SH2 protein domains. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY. ( Vol. 231 ). AMER CHEMICAL SOC.
    • Giupponi, G., Coveney, P. V. (2006). Non-Newtonian behaviour of the gyroid mesophase: A lattice-Boltzmann study. MATHEMATICS AND COMPUTERS IN SIMULATION. ( Vol. 72 pp.124-127). Author URL
    • Giupponi, G., Harting, J., Coveney, P. V. (2006). Emergence of rheological properties in lattice Boltzmann simulations of gyroid mesophases. EUROPHYS LETT 73(4), 533-539 doi:10.1209/epl/i2005-10438-x.
    • Gonzalez-Segredo, N., Harting, J., Giupponi, G., Coveney, P. V. (2006). Stress response and structural transitions in sheared gyroidal and lamellar amphiphilic mesophases: Lattice-Boltzmann simulations. PHYS REV E 73(3), 031503 doi:10.1103/PhysRevA.73.031503.
    • Greenwell, H. C., Bindley, L. A., Unwin, P. R., Holliman, P. J., Jones, W., Coveney, P. V., Barnes, S. L. (2006). In situ monitoring of crystal growth and dissolution of oriented layered double-hydroxide crystals immobilized on silicon. JOURNAL OF CRYSTAL GROWTH. ( Vol. 294 pp.53-59). ELSEVIER SCIENCE BV.
    • Greenwell, H. C., Coveney, P. V. (2006). Layered double hydroxide minerals as possible prebiotic information storage and transfer compounds. Orig Life Evol Biosph 36(1), 13-37 doi:10.1007/s11084-005-2068-2. Author URL
    • Greenwell, H. C., Jones, W., Coveney, P. V., Stackhouse, S. (2006). On the application of computer simulation techniques to anionic and cationic clays: A materials chemistry perspective. J MATER CHEM 16(8), 708-723 doi:10.1039/b506932g.
    • Harvey, M. J., Scott, D., Coveney, P. V. (2006). An integrated instrument control and Informatics system for combinatorial materials research. J CHEM INF MODEL 46(3), 1026-1033 doi:10.1021/ci050399g.
    • Sadiq, S. K., Wan, S., Coveney, P. V. (2006). Ensemble molecular dynamics simulations of HIV-1 protease with the inhibitor saquinavir: insights into the molecular basis of drug resistance caused by the G48V and L90M mutations. ANTIVIRAL THERAPY. ( Vol. 11 pp.S151-S151). INT MEDICAL PRESS LTD.
    • Sadiq, S. K., Zasada, S. J., Coveney, P. V. (2006). Grid assisted ensemble molecular dynamics simulations of HIV-1 proteases reveal novel conformations of the inhibitor saquinavir. COMPUTATIONAL LIFE SCIENCES II, PROCEEDINGS. ( Vol. 4216 pp.150-161). SPRINGER-VERLAG BERLIN.
    • Serrano, M., De Fabritiis, G., Espanol, P., Coveney, P. V. (2006). A stochastic Trotter integration scheme for dissipative particle dynamics. MATHEMATICS AND COMPUTERS IN SIMULATION. ( Vol. 72 pp.190-194). ELSEVIER SCIENCE BV.
    • Wan, S. Z., Coveney, P. V., Flower, D. R. (2006). Modeling the key recognition event at the heart of the immune response. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY. ( Vol. 231 ). AMER CHEMICAL SOC.

    2005

    • Boghosian, B. M., Coveney, P. V. (2005). Scientific applications of grid computing, Part II. COMPUT SCI ENG 7(6), 10-11
    • Boghosian, B. M., Coveney, P. V. (2005). Scientific applications of grid computing. COMPUT SCI ENG 7(5), 10-13
    • Chen, B., Bowden, A. A., Greenwell, H. C., Boulet, P., Coveney, P. V., Whiting, A., Evans, J. R. G. (2005). Morphology and elastic modulus of novel poly[oligo(ethylene glycol) diacrylate]-montmorillonite nanocomposites. Journal of Polymer Science Part B: Polymer Physics 43, 1785-1793
    • Chin, J., Harvey, M. J., Jha, S. T., Coveney, P. V. (2005). Scientific grid computing: The first generation. COMPUT SCI ENG 7(5), 24-32
    • Coveney, P. V. (2005). Accelerating the calculation of differences in free energies of binding using a computational grid. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY. ( Vol. 230 pp.U588-U589). AMER CHEMICAL SOC.
    • Coveney, P. V. (2005). Reducing the bottle-necks in large-scale simulation of materials systems: High performance computing, multi-scale techniques and the grid. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY. ( Vol. 229 pp.U881-U881). AMER CHEMICAL SOC.
    • Coveney, P. V. (2005). Scientific Grid computing. Philos Trans A Math Phys Eng Sci 363(1833), 1707-1713 doi:10.1098/rsta.2005.1632. Author URL
    • Coveney, P. V. (2005). Scientific Grid Computing. Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences 363(15 August 2005), 1701-2095
    • Coveney, P. V., Fowler, P. W. (2005). Modelling biological complexity: a physical scientist's perspective. J R Soc Interface 2(4), 267-280 doi:10.1098/rsif.2005.0045. Author URL
    • Coveney, P. V., Vicary, J., Chin, J., Harvey, M. (2005). WEDS: a Web services-based environment for distributed simulation. Philos Trans A Math Phys Eng Sci 363(1833), 1807-1816 doi:10.1098/rsta.2005.1608. Author URL
    • Delgado-Buscalioni, R., Coveney, P. V., Riley, G. D., Ford, R. W. (2005). Hybrid molecular-continuum fluid models: implementation within a general coupling framework. PHILOS T R SOC A 363(1833), 1975-1985 doi:10.1098/rsta.2005.1623.
    • Delgado-Buscalioni, R., De Fabritiis, G., Coveney, P. V. (2005). Determination of the chemical potential using energy-biased sampling. J Chem Phys 123(5), 054105- doi:10.1063/1.2000244. Author URL
    • Delgado-Buscalioni, R., Flekkoy, E. G., Coveney, P. V. (2005). Fluctuations and continuity in particle-continuum hybrid simulations of unsteady flows based on flux-exchange. EUROPHYS LETT 69(6), 959-965 doi:10.1209/epl/i2004-10431-y.
    • Flekkoy, E. G., Delgado-Buscalioni, R., Coveney, P. V. (2005). Flux boundary conditions in particle simulations. PHYS REV E 72(2), 026703 doi:10.1103/PhysRevE.72.026703.
    • Fowler, P. W., Jha, S., Coveney, P. V. (2005). Grid-based steered thermodynamic integration accelerates the calculation of binding free energies. Philos Trans A Math Phys Eng Sci 363(1833), 1999-2015 doi:10.1098/rsta.2005.1625. Author URL
    • Giordanetto, F., Fowler, P. W., Saqi, M., Coveney, P. V. (2005). Large scale molecular dynamics simulation of native and mutant dihydropteroate synthase-sulphanilamide complexes suggests the molecular basis for dihydropteroate synthase drug resistance. Philos Trans A Math Phys Eng Sci 363(1833), 2055-2073 doi:10.1098/rsta.2005.1629. Author URL
    • Greenwell, H. C., Harvey, M. J., Boulet, P., Bowden, A. A., Coveney, P. V., Whiting, A. (2005). Interlayer structure and bonding in nonswelling primary amine intercalated clays. MACROMOLECULES 38(14), 6189-6200 doi:10.1021/ma0503817.
    • Harting, J., Chin, J., Venturoli, M., Coveney, P. V. (2005). Large-scale lattice Boltzmann simulations of complex fluids: advances through the advent of computational Grids. PHILOS T R SOC A 363(1833), 1895-1915 doi:10.1098/rsta.2005.1618.
    • Harting, J., Harvey, M. J., Chin, J., Coveney, P. V. (2005). Detection and tracking of defects in the gyroid mesophase. COMPUT PHYS COMMUN 165(2), 97-109 doi:10.1016/j.cpc.2004.10.001.
    • Jha, S., Coveney, P. V., Harvey, M. J. (2005). SPICE: Simulated Pore Interactive Computing Environment. Proceedings of the ACM/IEEE SC 2005 Conference. Author URL
    • Jha, S., Coveney, P. V., Laughton, C. A. (2005). Force field validation for nucleic acid simulations: Comparing energies and dynamics of a DNA dodecamer. J Comput Chem 26(15), 1617-1627 doi:10.1002/jcc.20300. Author URL
    • Kalawsky, R. S., Nee, S. P., Holmes, I., Coveney, P. V. (2005). A grid-enabled lightweight computational steering client: a .NET PDA implementation. PHILOS T R SOC A 363(1833), 1885-1894 doi:10.1098/rsta.2005.1617.
    • Kalawsky, R. S., O'Brien, J., Coveney, P. V. (2005). Improving scientists' interaction with complex computational-visualization environments based on a distributed grid infrastructure. PHILOS T R SOC A 363(1833), 1867-1884 doi:10.1098/rsta.2005.1616.
    • Mayes, K. R., Lujan, M., Riley, G. D., Chin, J., Coveney, P. V., Gurd, J. R. (2005). Towards performance control on the Grid. PHILOS T R SOC A 363(1833), 1793-1805 doi:10.1098/rsta.2005.1607.
    • Wan, S., Coveney, P. V., Flower, D. R. (2005). Molecular basis of peptide recognition by the TCR: Affinity differences calculated using large scale computing. The Journal of Immunology 175, 1715-1723
    • Wan, S., Coveney, P. V., Flower, D. R. (2005). Peptide recognition by the T cell receptor: comparison of binding free energies from thermodynamic integration, Poisson-Boltzmann and linear interaction energy approximations. Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences (363), 2037-2053 doi:10.1098/rsta.2005.1627.
    • Wattis, J. A. D., Coveney, P. V. (2005). Chiral polymerization and the RNA world. INTERNATIONAL JOURNAL OF ASTROBIOLOGY 4(1), 63-73 doi:10.1017/S1473550405002454. Author URL
    • Wattis, J. A. D., Coveney, P. V. (2005). Symmetry-breaking in chiral polymerisation. ORIGINS LIFE EVOL B 35(3), 243-273 doi:10.1007/s11084-005-0658-7.

    2004

    • Al-Ghoul, M., Boon, J. P., Coveney, P. V. (2004). Connecting scales: micro, meso and macro processes - Preface. PHILOS T R SOC A 362(1821), 1551-1552
    • Barsky, S., Delgado-Buscalioni, R., Coveney, P. V. (2004). Comparison of molecular dynamics with hybrid continuum-molecular dynamics for a single tethered polymer in a solvent. The Journal of Chemical Physics 121(5), 2403-2411
    • Boghosian, B. M., Love, P. J., Yepez, J., Coveney, P. V. (2004). Galilean-invariant multi-speed entropic lattice Boltzmann models. Physica D: Nonlinear Phenomena 192(1-4), 169-181
    • Boulet, P., Coveney, P. V., Stackhouse, S. (2004). Large Scale Molecular Dynamics Simulations of the Hydration of Clay Minerals. Chemical Physics Letters 389(4-6), 261-267
    • Boulet, P., Coveney, P. V., Stackhouse, S. (2004). Simulation of hydrated Li+-, Na+- and K+-montmorillonite/polymer nanocomposites using large-scale molecular dynamics. Chemical Physics Letters 389(4-6), 261-267
    • Bowden, A. A., Whiting, A., Coveney, P. V., Evans, J. R. G., Greenwell, H. C., Boulet, P., Chen, B. (2004). ATRP polymerized PEG-methyl ether methacrylate-montmorillonite nanocomposites. Abstracts of Papers of the American Chemical Society. ( Vol. 228 pp.446-).
    • Bowden, A. A., Whiting, A., Coveney, P. V., Evans, J. R. G., Greenwell, H. C., Boulet, P., Chen, B. Q. (2004). ATRP polymerized PEG-methyl ether methacrylatemontmorillonite nanocomposites. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY. ( Vol. 228 pp.U497-U497). AMER CHEMICAL SOC.
    • Coveney, P. V., Greenwell, H. C., Harvey, M. J. (2004). Large-scale MD simulations for studying the interlayer structure in cationic and anionic clays and nanocomposite materials. GEOCHEM COSMICA ACTA 68, A106-
    • Coveney, P. V., Harvey, M. J. (2004). Europe: AG aids RealityGrid and the TeraGyroid Project. AG Focus 2(1), 4-
    • De Fabritiis, G., Delgado-Buscalioni, R., Coveney, P. V. (2004). Energy controlled insertion of polar molecules in dense fluids. J Chem Phys 121(24), 12139-12142 doi:10.1063/1.1835957. Author URL
    • Delgado-Buscalioni, R., Coveney, P. V. (2004). Hybrid molecular-continuum fluid dynamics. PHIL TRANS R SOC LOND A 362(1821), 1639-1654
    • González-Segredo, N., Coveney, P. V. (2004). Self-assembly of the gyroid cubic mesophase: Lattice-Boltzmann simulations. Europhysics Letters 65(6), 795-801 doi:10.1209/epl/i2003-10129-8.
    • Gonzalez-Segredo, N., Coveney, P. V. (2004). Coarsening dynamics of ternary amphiphilic fluids and the self-assembly of the gyroid and sponge mesophases: Lattice-Boltzmann simulations. PHYS REV E 69, 061501-
    • Grindon, C., Harris, S., Evans, T., Novik, K., Coveney, P. V., Laughton, C. (2004). Large Scale Molecular Dynamics Simulation of DNA: Implementation and Validation of the Amber98 Forcefield in LAMMPS (Large-scale Atomic/Molecular Massively Parallel Simulator). TRANS R SOC LONDON SERIES A 362(1820), 1373-1386
    • Harting, J., Venturoli, M., Coveney, P. V. (2004). Large-scale grid-enabled lattice Boltzmann simulations of complex fluid flow in porous media and under shear. PHIL TRANS R SOC LOND A 362(1821), 1703-1722
    • Stackhouse, S., Coveney, P. V., Benoit, D. M. (2004). Density Functional Study of the Dehydroxylation Behaviour of Aluminous Dioctahedral 2:1 Layer Type Clay Minerals. The Journal of Physical Chemistry B 108(28), 9685-9694
    • Stackhouse, S., Coveney, P. V., Benoit, D. M. (2004). Density-functional-theory-based study of the dehydroxylation behavior of aluminous dioctahedral 2 : 1 layer-type clay minerals. J PHYS CHEM B 108(28), 9685-9694 doi:10.1021/jp037608p.
    • Wan, S., Coveney, P. V., Flower, D. (2004). Large-scale molecular dynamics simulations of HLA-A*0201 complexed with a tumor-specific antigenic peptide: Can the ?3 and ?2m domains be neglected? Journal of Computational Chemistry 25(15), 1803-1813
    • Wattis, J. A., Bolton, C. D., Coveney, P. V. (2004). The Becker-Doring equations with exponentially size-dependent rate coefficients. J PHYS A: MATH GEN 37, 2895-2912

    2003

    • Boek, E. S., Chin, J., Coveney, P. V. (2003). Lattice Boltzmann simulation of the flow of non-Newtonian fluids in porous media. INTERNATIONAL JOURNAL OF MODERN PHYSICS B 17(1&2), 99-102
    • Boghosian, B. M., Love, P. J., Coveney, P. V., Karlin, I. V., Succi, S., Yepez, J. (2003). Galilean-invariant lattice-Boltzmann models with H theorem. Physical Review E 68, 025013-
    • Bowden, A. A., Boulet, P., Coveney, P. V., Whiting, A. (2003). Combined experimental and theoretical investigations of clay polymer nanocomposites: intercalation of single bifunctional organic compounds in Na+-montmorillonite and Na+-hectorite clays for the design of new materials. Journal of Materials Chemistry 13, 2540-2550
    • Bowden, A. A., Boulet, P., Greenwell, H. C., Chen, B. Q., Evans, J. R. G., Coveney, P. V. (2003). Cation exchanged montmorillonite-polyalkylene oxide nanocomposites. International Conference on Nanomaterials and Nanomanufacturing, IoMMM, London, December 2003.
    • Brooke, J. M., Coveney, P. V., Harting, J., Jha, S., Pickles, S. M., Pinning, R. L., Porter, A. R. (2003). Computational steering in RealityGrid. Proceedings of the UK e-Science All Hands Meeting 2003
    • Chen, B. Q., Evans, J. R. G., Greenwell, H. C., Bowden, A. A., Boulet, P., Coveney, P. V., Whiting, A. (2003). Polymer-clay nanocomposites: synthesis, processing and testing. International Conference on Nanomaterials and Nanomanufacturing, IoMMM, London, December 2003.
    • Chin, J., Harting, J., Jha, S., Coveney, P. V., Porter, A. R., Pickles, S. M. (2003). Steering in computational science: mesoscale modelling and simulation. Contemporary Physics 44, 417-434
    • Coveney, P. V. (2003). Modeling structure and properties in mesoscale fluid systems. In Chase, F., Alexandridis, P. (Eds.). Mesoscale Phenomena in Fluid Systems ( pp.206-226). Oxford OUP.
    • Coveney, P. V. (2003). Self-organization and complexity: a new age for theory, computation and experiment. PHIL TRANS R SOC LONDON A 361(1807), 1057-1057
    • de Fabritiis, G., Coveney, P. V. (2003). Dynamical geometry for multiscale dissipative particle dynamics. Computer Physics Communications 153(2), 209-226
    • Delgado-Buscalioni, R., Coveney, P. V. (2003). Continuum-particle hybrid coupling for mass, momentum, and energy transfers in unsteady fluid flow. Physical Review E 67, 046704- doi:10.1103/PhysRevE.67.046704.
    • Delgado-Buscalioni, R., Coveney, P. V. (2003). USHER: An algorithm for particle insertion in dense fluids. The Journal of Chemical Physics 119(2), 978-987
    • Flower, D., McSparron, H., Blythe, M. J., Zygouri, C., Taylor, D., Guan, P., Wan, S., Coveney, P. V., Walshe, V., Borrow, P., Doytchinova, I. A. (2003). Computational vaccinology: Quantitative approaches. Novartis Found Symp 254, 102-120
    • Gonzalez-Segredo, N., Nekovee, M., Coveney, P. V. (2003). Three-dimensional lattice-Boltzmann simulations of critical spinodal decomposition in binary immiscible fluids. Physical Review E 67, 046304- doi:10.1103/PhysRevE.67.046304.
    • Greenwell, H. C., Jones, W., Newman, S. P., Coveney, P. V. (2003). Computer simulation of interlayer arrangement in cinnamate intercalated layered double hydroxides. Journal of Molecular Structure 347, 75-
    • Greenwell, H. C., Stackhouse, S., Coveney, P. V., Jones, W. (2003). A density functional theory study of catalytic trans-esterification by tert-butoxide MgAl anionic clays. The Journal of Physical Chemistry B 107, 3476-
    • Harting, J., Wan, S., Coveney, P. V. (2003). RealityGrid:high performance computing, visualisation, computational steering and teragrids. Capability Computing: The newsletter of the HPCx community (2), 4-7
    • Love, P. J., Nekovee, M., Coveney, P. V., Chin, J., Gonzalez-Segredo, N., Martin, J. M. R. (2003). Simulations of amphiphilic fluids using mesoscale lattice-Boltzmann and lattice-gas methods. Computer Physics Communications 153(3), 340-358 doi:10.1016/S0010-4655(03)00200-5.
    • Skar, J., Coveney, P. V. (2003). "Self-organization: the quest for the origin and evolution of structure" Proceedings of the 2002 Nobel Symposium on self-organization. Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences 361(1807)
    • Skar, J., Coveney, P. V. (2003). Developmental and physiological circuits: dissecting complexity. A report on a talk given by Dr Leroy Hood. Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences 361(1807), 1313-
    • Skar, J., Coveney, P. V. (2003). Preface. Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences 361(1807)
    • Skar, J., Coveney, P. V. (2003). Self-organization: the quest for the origin and evolution of structure. Proceedings of the 2002 Nobel Symposium on self-organization. Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences 361(1807)
    • Tilbrook, D. A., Pearson, G. J., Braden, M., Coveney, P. V. (2003). Prediction of polymerisation shrinkage using molecular modelling. Journal of Polymer Science Part B: Polymer Physics 41, 528-

    2001

    • Evans, J. R. G., Edirisinghe, M. J., Coveney, P. V., Eames, J. (2001). Combinatorial searches of inorganic materials using the ink jet printer: science, philosophy and technology. Journal of the European Ceramic Society 21, 2291-2299

    1998

    • DeSiqueira, A. V. C., Skipper, N. T., Coveney, P. V., Boek, E. S. (1998). Computer simulation evidence for enthalpy driven dehydration of smectite clays at elevated pressures and temperatures. Molecular Physics 95, 123-123