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Results: 56
Number of items: 56
  • 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
    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
    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
    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
    McCullough, J. W. S., & Coveney, P. V. (2023). High resolution simulation of basilar artery infarct and flow within the circle of Willis. Scientific Reports, 13, Article 21665. https://doi.org/10.1038/s41598-023-48776-0
  • 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
    Suter, J. L., Vassaux, M., & Coveney, P. V. (2023). Large-scale molecular dynamics elucidates the mechanics of reinforcement in graphene-based composites. Advanced materials, 35(35), Article e2302237. https://doi.org/10.1002/ADMA.202302237
  • Open Access
    Gheorghiu, A., Coveney, P. V., & Arabi, A. A. (2021). The influence of external electric fields on proton transfer tautomerism in the guanine-cytosine base pair. Physical Chemistry Chemical Physics, 23(10), 6252-6265. https://doi.org/10.1039/d0cp06218a
  • Open Access
    Suleimenova, D., Arabnejad, H., Edeling, W. N., Coster, D., Luk, O. O., Lakhlili, J., Jancauskas, V., Kulczewski, M., Veen, L., Ye, D., Zun, P., Krzhizhanovskaya, V., Hoekstra, A., Crommelin, D., Coveney, P. V., & Groen, D. (2021). Tutorial applications for Verification, Validation and Uncertainty Quantification using VECMA toolkit. Journal of Computational Science, 53, Article 101402. https://doi.org/10.1016/j.jocs.2021.101402
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