Search results

  • Full text

  • Document type

    • Publication year

  • Organisation

Results: 57
Number of items: 57
  • Open Access
    Klöwer, M., Coveney, P. V., Paxton, E. A., & Palmer, T. N. (2023). Periodic orbits in chaotic systems simulated at low precision. Scientific Reports, 13, Article 11410. https://doi.org/10.1038/s41598-023-37004-4
  • Open Access
    Wan, S., Bhati, A. P., & Coveney, P. V. (2023). Comparison of Equilibrium and Nonequilibrium Approaches for Relative Binding Free Energy Predictions. Journal of Chemical Theory and Computation, 19(21), 7846-7860. https://doi.org/10.1021/ACS.JCTC.3C00842
  • Open Access
    Zacharoudiou, I., McCullough, J. W. S., & Coveney, P. V. (2023). Development and performance of a HemeLB GPU code for human-scale blood flow simulation. Computer Physics Communications, 282(108548), Article 108548. https://doi.org/10.1016/J.CPC.2022.108548
  • Open Access
    Wan, S., Bhati, A. P., Wade, A. D., & Coveney, P. V. (2023). Ensemble-Based Approaches Ensure Reliability and Reproducibility. Journal of Chemical Information and Modeling, 63(22), 6959-6963. https://doi.org/10.1021/acs.jcim.3c01654
  • Open Access
    Ahmad, K., Javed, A., Lanphere, C., Coveney, P. V., Orlova, E. V., & Howorka, S. (2023). Structure and dynamics of an archetypal DNA nanoarchitecture revealed via cryo-EM and molecular dynamics simulations. Nature Communications, 14, Article 3630. https://doi.org/10.1038/s41467-023-38681-5
  • Open Access
    Bhati, A. P., Hoti, A., Potterton, A., Bieniek, M. K., & Coveney, P. V. (2023). 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), 3359-3378. https://doi.org/10.1021/ACS.JCTC.3C00020
  • Open Access
    Weaving, T., Ralli, A., Kirby, W. M., Tranter, A., Love, P. J., & Coveney, P. V. (2023). A stabilizer framework for the Contextual Subspace Variational Quantum Eigensolver and the noncontextual projection ansatz. Journal of Chemical Theory and Computation, 19(3), 808-821. https://doi.org/10.1021/ACS.JCTC.2C00910
  • Open Access
    Weaving, T., Ralli, A., Kirby, W. M., Love, P. J., Succi, S., & Coveney, P. V. (2023). Benchmarking noisy intermediate scale quantum error mitigation strategies for ground state preparation of the HCl molecule. Physical Review Research, 5(4), Article 043054. https://doi.org/10.1103/PHYSREVRESEARCH.5.043054
  • Open Access
    Bieniek, M. K., Wade, A. D., Bhati, A. P., Wan, S., & Coveney, P. V. (2023). TIES 2.0: A dual-topology open source relative binding free energy builder with web portal. Journal of Chemical Information and Modeling, 63(3), 718-724. https://doi.org/10.1021/ACS.JCIM.2C01596
  • Open Access
    Edeling, W., Arabnejad, H., Sinclair, R., Suleimenova, D., Gopalakrishnan, K., Bosak, B., Groen, D., Mahmood, I., Crommelin, D., & Coveney, P. V. (2021). The impact of uncertainty on predictions of the CovidSim epidemiological code. Nature Computational Science, 1(2), 128-135. https://doi.org/10.1038/s43588-021-00028-9
Page 3 of 6