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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
    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
    Ralli, A., Weaving, T., Tranter, A., Kirby, W. M., Love, P. J., & Coveney, P. V. (2023). Unitary partitioning and the contextual subspace variational quantum eigensolver. Physical Review Research, 5(1), Article 013095. https://doi.org/10.1103/PhysRevResearch.5.013095
  • 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., & 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
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