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Results: 179
Number of items: 179
  • Open Access
    Lazzeri, G., Jung, H., Bolhuis, P. G., & Covino, R. (2023). Molecular Free Energies, Rates, and Mechanisms from Data-Efficient Path Sampling Simulations. Journal of Chemical Theory and Computation, 19(24), 9060–9076. https://doi.org/10.1021/acs.jctc.3c00821
  • Open Access
    Jung, H., Covino, R., Arjun, A., Leitold, C., Dellago, C., Bolhuis, P. G., & Hummer, G. (2023). Machine-guided path sampling to discover mechanisms of molecular self-organization. Nature Computational Science, 3(4), 334-345. https://doi.org/10.1038/s43588-023-00428-z
  • Open Access
    Bolhuis, P. G., Brotzakis, Z. F., & Keller, B. K. (2023). Optimizing molecular potential models by imposing kinetic constraints with path reweighting. Journal of Chemical Physics, 159(7), Article 074102. https://doi.org/10.1063/5.0151166
  • Open Access
    Jonas, H. J., Schall, P., & Bolhuis, P. G. (2022). Extended Wertheim theory predicts the anomalous chain length distributions of divalent patchy particles under extreme confinement. Journal of Chemical Physics, 157(9), Article 094903. https://doi.org/10.1063/5.0098882
  • Open Access
    Roet, S., Hooft, F., Bolhuis, P. G., Swenson, D. W. H., & Vreede, J. (2022). Path Sampling Simulations Reveal How the Q61L Mutation Alters the Dynamics of KRas. Journal of Physical Chemistry B, 126(48), 10034-10044. https://doi.org/10.1021/acs.jpcb.2c06235
  • Open Access
    Puthenkalathil, R. C. (2021). Unraveling the mechanism of biomimetic hydrogen fuel production: A computational study. [Thesis, fully internal, Universiteit van Amsterdam].
  • Open Access
    Stuij, S. G., Jonas, H. J., Gong, Z., Sacanna, S., Kodger, T. E., Bolhuis, P. G., & Schall, P. (2021). Revealing viscoelastic bending relaxation dynamics of isolated semiflexible colloidal polymers. Soft Matter, 17(36), 8291-8299. https://doi.org/10.1039/d1sm00556a
  • Open Access
    Brotzakis, Z. F., Vendruscolo, M., & Bolhuis, P. G. (2021). A method of incorporating rate constants as kinetic constraints in molecular dynamics simulations. Proceedings of the National Academy of Sciences of the United States of America, 118(2), Article e2012423118. https://doi.org/10.1073/pnas.2012423118
  • Open Access
    Swinkels, P. J. M., Stuij, S. G., Gong, Z., Jonas, H., Ruffino, N., van der Linden, B., Bolhuis, P. G., Sacanna, S., Woutersen, S., & Schall, P. (2021). Revealing pseudorotation and ring-opening reactions in colloidal organic molecules. Nature Communications, 12, Article 2810. https://doi.org/10.1038/s41467-021-23144-6
  • Open Access
    Bolhuis, P. G., Brotzakis, Z. F., & Vendruscolo, M. (2021). A maximum caliber approach for continuum path ensembles. The European Physical Journal B. Condensed Matter Physics, 94(9), Article 188. https://doi.org/10.1140/epjb/s10051-021-00154-3
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