Show filters

2023

• Article
  K. Ahmad, A. Javed, C. Lanphere, P. V. Coveney, E. V. Orlova, and S. Howorka. Structure and dynamics of an archetypal DNA nanoarchitecture revealed via cryo-EM and molecular dynamics simulations. Nature Communications 14, 3630.
  Abstract Citation Links
• Article
  T. Weaving, A. Ralli, W. M. Kirby, A. Tranter, P. J. Love, and P. V. Coveney. A stabilizer framework for the Contextual Subspace Variational Quantum Eigensolver and the noncontextual projection ansatz. Journal of Chemical Theory and Computation 19(3), pp. 808-821.
  Abstract Citation Links
• Article
  M. Klöwer, P. V. Coveney, E. A. Paxton, and T. N. Palmer. Periodic orbits in chaotic systems simulated at low precision. Scientific Reports 13, 11410.
  Abstract Citation Links
• Article
  S. Wan, A. P. Bhati, A. D. Wade, and P. V. Coveney. Ensemble-Based Approaches Ensure Reliability and Reproducibility. Journal of Chemical Information and Modeling 63(22), pp. 6959-6963.
  Abstract Citation Links
• Article
  A. P. Bhati, A. Hoti, A. Potterton, M. K. Bieniek, and P. V. Coveney. Long Time Scale Ensemble Methods in Molecular Dynamics: Ligand-Protein Interactions and Allostery in SARS-CoV-2 Targets. Journal of Chemical Theory and Computation 19(11), pp. 3359-3378.
  Abstract Citation Links
• Article
  J. L. Suter, M. Vassaux, and P. V. Coveney. Large-scale molecular dynamics elucidates the mechanics of reinforcement in graphene-based composites. Advanced materials 35(35), e2302237.
  Abstract Citation Links
• Article
  T. Weaving, A. Ralli, W. M. Kirby, P. J. Love, S. Succi, and P. V. Coveney. Benchmarking noisy intermediate scale quantum error mitigation strategies for ground state preparation of the HCl molecule. Physical Review Research 5(4), 043054.
  Abstract Citation Links
• Article
  M. K. Bieniek, A. D. Wade, A. P. Bhati, S. Wan, and P. V. Coveney. TIES 2.0: A dual-topology open source relative binding free energy builder with web portal. Journal of Chemical Information and Modeling 63(3), pp. 718-724.
  Abstract Citation Links
• Article
  S. Wan, A. P. Bhati, and P. V. Coveney. Comparison of Equilibrium and Nonequilibrium Approaches for Relative Binding Free Energy Predictions. Journal of Chemical Theory and Computation 19(21), pp. 7846-7860.
  Abstract Citation Links
• Article
  J. W. S. McCullough and P. V. Coveney. High resolution simulation of basilar artery infarct and flow within the circle of Willis. Scientific Reports 13, 21665.
  Abstract Citation Links
• Article
  I. Zacharoudiou, J. W. S. McCullough, and P. V. Coveney. Development and performance of a HemeLB GPU code for human-scale blood flow simulation. Computer Physics Communications 282(108548), 108548.
  Abstract Citation Links
• Article
  A. Ralli, T. Weaving, A. Tranter, W. M. Kirby, P. J. Love, and P. V. Coveney. Unitary partitioning and the contextual subspace variational quantum eigensolver. Physical Review Research 5(1), 013095.
  Abstract Citation Links
• Article
  D. Groen, H. Arabnejad, D. Suleimenova, W. Edeling, Erwan Raffin, Y. Xue, K. Bronik, N. Monnier, and P. V. Coveney. FabSim3: An automation toolkit for verified simulations using high performance computing. Computer Physics Communications 283, 108596.
  Abstract Citation Links

2021

• Article
  D. Suleimenova, H. Arabnejad, W. N. Edeling, D. Coster, O. O. Luk, J. Lakhlili, V. Jancauskas, M. Kulczewski, L. Veen, D. Ye, P. Zun, V. Krzhizhanovskaya, A. Hoekstra, D. Crommelin, P. V. Coveney, and D. Groen. Tutorial applications for Verification, Validation and Uncertainty Quantification using VECMA toolkit. Journal of Computational Science 53, 101402.
  Abstract Citation Links
• Article
  D. Groen, H. Arabnejad, V. Jancauskas, W. N. Edeling, F. Jansson, R. A. Richardson, J. Lakhlili, L. Veen, B. Bosak, P. Kopta, D. W. Wright, N. Monnier, P. Karlshoefer, D. Suleimenova, R. Sinclair, M. Vassaux, A. Nikishova, M. Bieniek, O. O. Luk, M. Kulczewski, E. Raffin, D. Crommelin, O. Hoenen, D. P. Coster, and P. V. Coveney. VECMAtk: a scalable verification, validation and uncertainty quantification toolkit for scientific simulations. Philosophical Transactions of the Royal Society A - Mathematical, Physical and Engineering Sciences 379(2197), 20200221.
  Abstract Citation Links
• Article
  W. Edeling, H. Arabnejad, R. Sinclair, D. Suleimenova, K. Gopalakrishnan, B. Bosak, D. Groen, I. Mahmood, D. Crommelin, and P. V. Coveney. The impact of uncertainty on predictions of the CovidSim epidemiological code. Nature Computational Science 1(2), pp. 128-135.
  Abstract Citation Links
• Article
  J. W. S. McCullough and P. V. Coveney. An efficient, localised approach for the simulation of elastic blood vessels using the lattice Boltzmann method. Scientific Reports 11, 24260.
  Abstract Citation Links
• Article
  A. Gheorghiu, P. V. Coveney, and A. A. Arabi. The influence of external electric fields on proton transfer tautomerism in the guanine-cytosine base pair. Physical Chemistry Chemical Physics 23(10), pp. 6252-6265.
  Abstract Citation Links
• Article
  J. L. Suter and P. V. Coveney. Principles governing control of aggregation and dispersion of aqueous graphene oxide. Scientific Reports 11, 22460.
  Abstract Citation Links
• Article
  J. W. S. McCullough and P. V. Coveney. High fidelity blood flow in a patient-specific arteriovenous fistula. Scientific Reports 11, 22301.
  Abstract Citation Links
• Article
  P. V. Coveney, A. Hoekstra, B. Rodriguez, and M. Viceconti. Computational biomedicine. Part II. Interface Focus 11(1), 20200082.
  Citation Links
• Article
  P. V. Coveney, D. Groen, and A. G. Hoekstra. Reliability and reproducibility in computational science: implementing validation, verification and uncertainty quantification in silico. Philosophical Transactions of the Royal Society A - Mathematical, Physical and Engineering Sciences 379(2197), 20200409.
  Citation Links

2020

• Article
  D. W. Wright, R. A. Richardson, W. Edeling, J. Lakhlili, R. C. Sinclair, V. Jancauskas, D. Suleimenova, B. Bosak, M. Kulczewski, T. Piontek, P. Kopta, I. Chirca, H. Arabnejad, O. O. Luk, O. Hoenen, J. Węglarz, D. Crommelin, D. Groen, and P. V. Coveney. Building Confidence in Simulation: Applications of EasyVVUQ. Advanced Theory and Simulations 3(8), 1900246.
  Abstract Citation Links

2019

• Article
  S. Alowayyed, T. Piontek, J. L. Suter, O. Hoenen, D. Groen, O. Luk, B. Bosak, P. Kopta, K. Kurowski, O. Perks, K. Brabazon, V. Jancauskas, D. Coster, P. V. Coveney, and A. G. Hoekstra. Patterns for High Performance Multiscale Computing. Future Generation Computer Systems 91, pp. 335-346.
  Abstract Citation Links
• Article
  A. G. Hoekstra, S. Portegies Zwart, and P. V. Coveney. Multiscale modelling, simulation and computing: from the desktop to the exascale. Philosophical Transactions of the Royal Society A - Mathematical, Physical and Engineering Sciences 377(2142), 20180355.
  Abstract Citation Links
• Article
  A. G. Hoekstra, B. Chopard, D. Coster, S. Portegies Zwart, and P. V. Coveney. Multiscale computing for science and engineering in the era of exascale performance. Philosophical Transactions of the Royal Society A - Mathematical, Physical and Engineering Sciences 377(2142), 20180144.
  Abstract Citation Links
• Proceedings
  D. Groen, R. A. Richardson, D. W. Wright, V. Jancauskas, R. Sinclair, P. Karlshoefer, M. Vassaux, H. Arabnejad, T. Piontek, P. Kopta, B. Bosak, J. Lakhlili, O. Hoenen, D. Suleimenova, W. Edeling, D. Crommelin, A. Nikishova, and P. V. Coveney. Introducing VECMAtk - Verification, Validation and Uncertainty Quantification for Multiscale and HPC Simulations. In: Computational Science – ICCS 2019 . ISBN 9783030227470. IV, pp. 479-492.
  Abstract Citation Links
• Article
  S. Alowayyed, M. Vassaux, B. Czaja, P. V. Coveney, and A. G. Hoekstra. Towards heterogeneous multi-scale computing on large scale parallel supercomputers. Supercomputing Frontiers and Innovations 6(4), pp. 20-43.
  Abstract Citation Links

2017

• Article
  S. Alowayyed, D. Groen, P. V. Coveney, and A. G. Hoekstra. Multiscale computing in the exascale era. Journal of Computational Science 22, pp. 15-25.
  Abstract Citation Links

2014

• Article
  J. Borgdorff, M. Mamonski, B. Bosak, K. Kurowski, M. Ben Belgacem, B. Chopard, D. Groen, P. V. Coveney, and A. G. Hoekstra. Distributed multiscale computing with MUSCLE 2, the Multiscale Coupling Library and Environment. Journal of Computational Science 5(5), pp. 719-731.
  Abstract Citation Links
• Article
  S. Karabasov, D. Nerukh, A. Hoekstra, B. Chopard, and P. V. Coveney. Multiscale modelling: approaches and challenges. Philosophical Transactions of the Royal Society A - Mathematical, Physical and Engineering Sciences 372(2021), 20130390.
  Citation Links
• Article
  J. Borgdorff, M. Ben Belgacem, C. Bona-Casas, L. Fazendeiro, D. Groen, O. Hoenen, A. Mizeranschi, J. L. Sutter, D. Coster, P. V. Coveney, W. Dubitzky, A. G. Hoekstra, P. Strand, and B. Chopard. Performance of distributed multiscale simulations. Philosophical Transactions of the Royal Society A - Mathematical, Physical and Engineering Sciences 372(2021), 20130407.
  Abstract Citation Links

2013

• Article
  D. Groen, J. Borgdorff, C. Bona-Casas, J. Hetherington, R. W. Nash, S. J. Zasada, I. Saverchenko, M. Mamonski, K. Kurowski, M. O. Bernabeu, A. G. Hoekstra, and P. V. Coveney. Flexible composition and execution of high performance, high fidelity multiscale biomedical simulations. Interface Focus 3(2), 20120087.
  Abstract Citation Links

2012

• Article
  J. Borgdorff, D. Groen, S. Ferlin, I. Saverchenko, J. Suter, A. G. Hoekstra, and P. V. Coveney. Multiscale Simulations on Distributed European e-Infrastructures. Inside 10(1), pp. 72-77.
  Citation Links
• Proceedings
  S. J. Zasada, M. Mamonski, D. Groen, J. Borgdorff, I. Saverchenko, T. Piontek, K. Kurowski, and P. V. Coveney. Distributed infrastructure for multiscale computing. In: 2012 IEEE/ACM 16th International Symposium on Distributed Simulation and Real Time Applications: DS-RET 2012: Proceedings. ISBN 9781467329545. pp. 65-74.
  Abstract Citation Links

2009

• Article
  P. M. A. Sloot, P. V. Coveney, G. Ertaylan, V. Müller, C. A. Boucher, and M. Bubak. HIV decision support: From molecule to man. Philosophical Transactions of the Royal Society A - Mathematical, Physical and Engineering Sciences 367(1898), pp. 2691-2703.
  Abstract Citation Links