2017

  • D. Groen and S. Zwart, “From Thread to Transcontinental Computer: Disturbing Lessons in Distributed Supercomputing”, IEEE 11th International Conference one-Science (e-Science) 2015, 15557226 (2015), DOI: 10.1109/eScience.2015.81
  • N. Altwaijry, M. Baron, D. Wright, P. V. Coveney, A. Townsend-Nicholson, “An Ensemble-Based Protocol for the Computational Prediction of Helix-Helix Interactions in G Protein-Coupled Receptors using Coarse-Grained Molecular Dynamics”, Journal of Chemical Theory & Computation, Available Online (2017), DOI: 10.1021/acs.jctc.6b01246
  • S. Schmieschek , L. Shamardin, S. Frijters, T. Krueger, U. D. Schiller, J. Harting, and P. V. Coveney, “LB3D: A Parallel Implementation of the Lattice-Boltzmann Method for Simulation of Interacting Amphiphilic Fluids”, Computer Physics Communications, in press (2017)
  • S. Wan, A. Bhati, S. Skerratt, K. Omoto, V. Shanmugasundaram, S. Bagal, P. V. Coveney, “Evaluation and Characterization of Trk Kinase Inhibitors for the Treatment of Pain: Reliable Binding Affinity Predictions from Theory and Computation”, Journal of Chemical Information and Modelling, Available Online (2017), DOI: 10.1021/acs.jcim.6b00780
  • S. Wan, A. P. Bhati, S. J. Zasada, I. Wall, D. Green, P. Bamborough, and P. V. Coveney, “Rapid and Reliable Binding Affinity Prediction of Bromodomain Inhibitors: a Computational Study”, J. Chem. Theory Comput., 13 (2), 784–795 (2017), DOI: 10.1021/acs.jctc.6b00794

2016

  • P. V. Coveney, J. P. Boon, and S. Saucci (theme editors), “Multiscale modelling at the physics-chemistry-biology interface”, Philosophical Transactions A, 374, Issue 2080, November 2016, Theme Issue available here.
  • P. V. Coveney, J. P. Boon, and S. Saucci,”Bridging the Gaps at the Physics-Chemistry-Biology Interface”, Philosophical Transactions A, 374, 20160335 (2016), DOI: DOI: 10.1098/rsta.2016.0335
  • A. G. Hoekstra, S. Alowayyed, E. Lorenz, N. Melnikova, L. Mountrakis, B. van Rooij, A. Svitenkov, G. Závodszky, P. Zun, “Towards the virtual artery: a multiscale model for vascular physiology at the physics–chemistry–biology interface”, 374 (2016), DOI: 10.1098/rsta.2016.0146
  • S. Alowayyed, D. Groen, P. V. Coveney, A. G. Hoekstra, “Multiscale Computing in the Exascale Era”, Preprint (2016), arXiv:1612.02467
  • A. Bhati, S. Wan, Shunzhou, D. Wright, David, P. V. Coveney, “Rapid, accurate, precise and reliable relative free energy prediction using ensemble based thermodynamic integration”, Journal of Chemical Theory and Computation, Available Online (2016), DOI: 10.1021/acs.jctc.6b00979
  • D. Groen, A. Bhati, J. Suter, J. Hetherington, S. Zasada, P. V. Coveney, “FabSim: facilitating computational research through automation on large-scale and distributed e-infrastructures”, Computer Physics Communications, 207, 375–385 (2016), DOI: 10.1016/j.cpc.2016.05.020

2015

  • S. J. Zasada and P. V. Coveney, “A Distributed Multi-agent Market Place for HPC Compute Cycle Resource Trading”, CoRR (2015), arXiv:1512.04343
  • J. Suter, D. Groen, and P. V. Coveney, “Mechanism of exfoliation and prediction of materials properties of clay-polymer nanocomposites from multiscale modeling”, Nano Lett., 15, 8108–8113 (2015), DOI: 10.1021/acs.nanolett.5b03547

COMPAT Deliverables