Publications

Preprints

• T. Weaving, A. Ralli, P. J. Love, S. Succi, P. V. Coveney, “Contextual Subspace Variational Quantum Eigensolver Calculation of the Dissociation Curve of Molecular Nitrogen on a Superconducting Quantum Computer”, arXiv (2023) DOI: 10.48550/arXiv.2312.04392
• P. V. Coveney, S. Wan, “Non-Gaussian distributions of absolute free energies in ensemble molecular dynamics simulations”, ChemRxiv (2023) DOI: 10.26434/chemrxiv-2022-s4jw1-v2
• P. V. Coveney, S. Wan, A. P. Bhati, A. D. Wade, “Which corners to cut? Guidelines on choosing optimal settings to maximise sampling with limited computational resources”, ChemRxiv (2022) DOI:10.26434/chemrxiv-2022-2jdk2

In Press

• [no articles currently in press]

2024

• J.W.S. McCullough, P.V. Coveney, “Uncertainty quantification of the lattice Boltzmann method focussing on studies of human-scale vascular blood flow” Nature Scientific Reports 14, 11317 (2024) DOI: 10.1038/s41598-024-61708-w
• W. 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 Comput. Mater. 10, 87 (2024) DOI: 10.1038/s41524-024-01272-z
• 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
• A. Ralli, M. Williams de la Bastida, P. V. Coveney, “Scalable approach to quantum simulation via projection-based embedding”, Phys. Rev. A 109, 022418 (2024) DOI: 10.1103/PhysRevA.109.022418
• J. O’Connor, S. Laizet, A. Wynn, W. Edeling, P. V. Coveney, “Quantifying uncertainties in direct numerical simulations of a turbulent channel flow”, Computers & Fluids 268, 106108 (2024) DOI: 10.1016/j.compfluid.2023.106108

2023

• J.W.S. McCullough, P.V. Coveney, “High resolution simulation of basilar artery infarct and flow within the circle of Willis”, Nature Scientific Reports 13, 21665 (2023) DOI: 10.1038/s41598-023-48776-0
• E, Wouter, “On the Deep Active-Subspace Method”, SIAM/ASA Journal on Uncertainty Quantification 11, 62-90 (2023) DOI: 10.1137/21M1463240
• 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

2022

• 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