Publications

Dissemination (including electronic) of all results must acknowledge EU funding. See below for details.

2017

  • G. Závodszky, B. van Rooij, V. Azizi and A. Hoekstra, “Cellular Level In-silico Modeling of Blood Rheology with An Improved Material Model for Red Blood Cells”, Front. Physiol., Available Online (2017), DOI: 10.3389/fphys.2017.00563
  • S. Alowayyed, D. Groen, P. V. Coveney, A. G. Hoekstra, “Multiscale Computing in the Exascale Era”, Journal of Computational Science, In Press (2017), DOI: 10.1016/j.jocs.2017.07.004
  • I. Morao, D. G. Fedorov, R. Robinson, M. Southey, A. Townsend-Nicholson, M. J. Bodkin, A. Heifetz, “Rapid and accurate assessment of GPCR–ligand interactions Using the fragment molecular orbital-based density-functional tight-binding method”, Journal of Computational Chemistry, Available Online (2017), DOI: 10.1002/jcc.24850
  • R. C. Eccleston, S. Wan, N. Dalchau, P. V. Coveney, “The role of multiscale protein dynamics in antigen presentation and T lymphocyte recognition”, Frontiers in Immunology, Available Online
    (2017), DOI: 10.3389/fimmu.2017.00797
  • P. S. Zun, T. Anikina, A. Svitenkov, A. G. Hoekstra, “A Comparison of Fully-Coupled 3D In-Stent Restenosis Simulations to In-vivo Data” Frontiers in Physiology, 8, 1-12 (2017), DOI:10.3389/fphys.2017.00284
  • A. Bueno-Orovio, K. Burrage, “Exact solutions to the fractional time-space Bloch–Torrey
    equation for magnetic resonance imaging”, Commun Nonlinear Sci Numer Simulat., 52, 91-109 (2017), DOI:10.1016/j.cnsns.2017.04.013
  • 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, 13 (5), 2254–2270 (2017), DOI: 10.1021/acs.jctc.6b01246
  • 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, 57 (4), 897–909 (2017), DOI: 10.1021/acs.jcim.6b00780
  • P. V. Coveney and R. Highfield, “Opinion: Is big data just big hype?”, Longevity Bulletin: Big data in health, Institute and Faculty of Actuaries, 11-12 (2017), ISSN 2397-7213
  • 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
  • L. J. B. Briant, Q. Zhang, E. Vergari, J. A. Kellard, B. Rodriguez, F. M. Ashcroft, P. Rorsman, “Functional identification of islet cell types by electrophysiological fingerprinting”, Journal of Royal Society Interface, 14 (128), 1-20 (2017), DOI: 10.1098/rsif.2016.0999
  • C. Shanchez, A. Bueno-Orovio, E. Pueyo, B. Rodriguez, “Atrial Fibrillation Dynamics and Ionic Block Effects in Six Heterogeneous Human 3D Virtual Atria with Distinct Repolarization Dynamics”, Front. Bioeng. Biotechnol., 5, 1-13 (2017), DOI: 10.3389/fbioe.2017.00029
  • A. Bhati, S. Wan, D. Wright, P. V. Coveney, “Rapid, accurate, precise and reliable relative free energy prediction using ensemble based thermodynamic integration”, Journal of Chemical Theory and Computation, 13 (1), 210–222 (2017), DOI: 10.1021/acs.jctc.6b00979

 

Acknowledgements

Dissemination (including electronic) of all results must:

  • Display the EU emblem
  • Include the following text: “This project has received funding from the European Union’s Horizon 2020 research and innovation programme under grant agreement No 675451 (CompBioMed project)”

Any dissemination of results must indicate that it reflects only the author’s view and that the Commission is not responsible for any use that may be made of the information it contains