• J. W. S. McCullough, P. V. Coveney, “Uncertainty quantification of the lattice Boltzmann method focussing on studies of human-scale vascular blood flow”, (2023) DOI: 10.21203/
  • J. W. S. McCullough, P. V. Coveney, “High resolution simulation of basilar artery infarct and flow within the circle of Willis”, (2023) DOI: 10.21203/
  • T. Weaving, A. Ralli, W. M. Kirby, P. J. Love, S. Succi, P.V. Coveney, “Benchmarking Noisy Intermediate Scale Quantum Error Mitigation Strategies for Ground State Preparation of the HCl Molecule”, (2023) arXiv:2303.00445
  • W. Edeling, “On the deep active subspace method”, (2022), doi: 10.13140/RG.2.2.35776.87049

In Press

  • Edeling, M. Vassaux, Y. Yang, S. Wan, S. Guillas, P. V. Coveney, “Global Ranking of the Sensitivity of Interaction Potential Contributions within Classical Molecular Dynamics Force Fields”, npj Computational Materials (2024) DOI: 10.21203/


  • S. C. Y. Lo, J. W. S. McCullough, X. Xue, P. V. Coveney, “Uncertainty quantification of the impact of peripheral arterial disease on abdominal aortic aneurysms in blood flow simulations”, J. R. Soc. Interface 21 (2024) DOI: 10.1098/rsif.2023.0656
  • J. O’Connor, S. Laizet, A. Wynn, W. Edeling, P. V. Coveney, “Quantifying uncertainties in direct numerical simulations of a turbulent channel flow”, J. Computers & Fluids (2024) DOI: 10.1016/j.compfluid.2023.106108


  • S. Wan, A. Bhati, A. Wade, Alexander,P. V. Coveney, “Ensemble-Based Approaches Ensure Reliability and Reproducibility”, Journal of Chemical Information and Modeling, (2023) DOI: 10.1021/acs.jcim.3c01654
  • J. L. Suter, M. Vassaux, P. V. Coveney, “Large-Scale Molecular Dynamics Elucidates the Mechanics of Reinforcement in Graphene-Based Composites”, Journal of Advanced Materials (2023) DOI: 10.1002/adma.202302237
  • A. Bhati, A. Hoti, A. Potterton, M. K. Bieniek, P. V. Coveney, “Long timescale ensemble methods in molecular dynamics: Ligand-protein interactions and allostery in SARS-CoV-2 targets”, Journal of Chemical Theory and Computation (2023) DOI: 10.1021/acs.jctc.3c00020
  • K. Ahmad, A. Javed, C. Lanphere, P. V. Coveney, E. V. Orlova, S. Howorka, “Structure and dynamics of an archetypal DNA nanoarchitecture revealed via cryo-EM and molecular dynamics simulations”, Nature Communications (2023), DOI: 10.1038/s41467-023-38681-5
  • A. Ralli, T. Weaving, A. Tranter, W. M. Kirby, P. J. Love, P. V. Coveney, “Unitary Partitioning and Contextual Subspace Variational Quantum Eigensolver”, Physical Review Research (2023) DOI:10.1103/PhysRevResearch.5.013095
  • M. Bieniek, A. Wade, A. 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 (2023) DOI:10.1021/acs.jcim.2c01596


  • D. Nepal, S Kang, K. M. Adstedt, K. Kanhaiya, M. R. Bockstaller, L. C. Brinson, M. J. Buehler, P. V. Coveney, K. Dayal, J. A. El-Awady, L. C. Henderson, D. L. Kaplan, S. Keten, N. A. Kotov, G. C. Schatz, S. Vignolini, F. Vollrath, Y. Wang, B. I. Yakobson, V. V. Tsukruk, H. Heinz, “Hierarchically Structured Bioinspired Nanocomposites”, Nature Materials (2022) DOI:10.1038/s41563-022-01384-1
  • D. Groen, H. Arabnejad, D. Suleimenova, W. Edeling, E. Raffin, Y. Xue, K. Bronik, N. Monnier, P. V. Coveney, “FabSim3: An automation toolkit for verified simulations using high performance computing”, Computer Physics Communications (2022) DOI:10.1016/j.cpc.2022.108596
  • A. P. Bhati and P. V. Coveney, “Large Scale Study of Ligand-Protein Relative Binding Free Energy Calculations: Actionable Predictions from Statistically Robust Protocols”, J. Chem. Theory Comput. (2022) DOI: 10.1021/acs.jctc.1c01288

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