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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.
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• Article
  Milan Klöwer, Peter V. Coveney, E. Adam Paxton, and Tim N. Palmer. Periodic orbits in chaotic systems simulated at low precision. Scientific Reports 13(1), 11410.
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• Article
  Shunzhou Wan, Agastya P. Bhati, Alexander D. Wade, and Peter V. Coveney. Ensemble-Based Approaches Ensure Reliability and Reproducibility. Journal of Chemical Information and Modeling 63(22), pp. 6959-6963.
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• 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.
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• 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.
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• Article
  Jon W. S. McCullough and Peter V. Coveney. High resolution simulation of basilar artery infarct and flow within the circle of Willis. Scientific Reports 13(1), 21665.
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• 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.
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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.
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• 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.
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• 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.
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• 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.
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• 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.
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• Article
  J. L. Suter and P. V. Coveney. Principles governing control of aggregation and dispersion of aqueous graphene oxide. Scientific Reports 11, 22460.
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• Article
  J. W. S. McCullough and P. V. Coveney. High fidelity blood flow in a patient-specific arteriovenous fistula. Scientific Reports 11, 22301.
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• Article
  P. V. Coveney, A. Hoekstra, B. Rodriguez, and M. Viceconti. Computational biomedicine. Part II. Interface Focus 11(1), 20200082.
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• 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.
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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.
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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.
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• 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.
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• 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.
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• 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.
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• 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.
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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.
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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.
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• 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.
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• 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.
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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.
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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.
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• 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.
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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.
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