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Results: 57
Number of items: 57
  • Open Access
    Edeling, W., Vassaux, M., Yang, Y., Wan, S., Guillas, S., & Coveney, P. V. (2024). Global ranking of the sensitivity of interaction potential contributions within classical molecular dynamics force fields. npj Comput Mater, 10, Article 87. https://doi.org/10.1038/s41524-024-01272-z
  • Ahmad, K., Javed, A., Lanphere, C., Coveney, P. V., Orlova, E. V., & Howorka, S. (2023, May 24). Six DNA Helix Bundle nanopore - State 1 [Data set]. Protein Data Bank (PDB). https://doi.org/10.2210/pdb7YWH/pdb
  • Ahmad, K., Javed, A., Lanphere, C., Coveney, P. V., Orlova, E. V., & Howorka, S. (2023, May 24). Six DNA duplex bundle nanopore - State 2 [Data set]. Protein Data Bank (PDB). https://doi.org/10.2210/pdb7YWI/pdb
  • Ahmad, K., Javed, A., Lanphere, C., Coveney, P. V., Orlova, E. V., & Howorka, S. (2023, May 24). Six DNA Helix Bundle nanopore - State 3 [Data set]. Protein Data Bank (PDB). https://doi.org/10.2210/pdb7YWL/pdb
  • Ahmad, K., Javed, A., Lanphere, C., Coveney, P. V., Orlova, E. V., & Howorka, S. (2023, May 24). Six DNA Helix Bundle nanopore - State 4 [Data set]. Protein Data Bank (PDB). https://doi.org/10.2210/pdb7YWN/pdb
  • Ahmad, K., Javed, A., Lanphere, C., Coveney, P. V., Orlova, E. V., & Howorka, S. (2023, May 24). Six DNA Helix Bundle nanopore - State 5 [Data set]. Protein Data Bank (PDB). https://doi.org/10.2210/pdb7YWO/pdb
  • Open Access
    Groen, D., Arabnejad, H., Suleimenova, D., Edeling, W., Raffin, E., Xue, Y., Bronik, K., Monnier, N., & Coveney, P. V. (2023). FabSim3: An automation toolkit for verified simulations using high performance computing. Computer Physics Communications, 283, Article 108596. https://doi.org/10.1016/J.CPC.2022.108596
  • 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
    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
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