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Results: 184
Number of items: 184
  • Lazzeri, G., Jung, H., Bolhuis, P. G., & Covino, R. (2023, June 16). Source code and data for AIMMD-TPS and PE estimate [Data set]. Zenodo. https://doi.org/10.5281/zenodo.8172628
  • Jung, H., Covino, R., Arjun, A., Leitold, C., Dellago, C., Bolhuis, P. G., & Hummer, G. (2023, March 7). Machine-guided path sampling to discover mechanisms of molecular self-organization (Training and validation data) [Data set]. Zenodo. https://doi.org/10.5281/zenodo.7704969
  • Open Access
    van Heesch, T., Bolhuis, P. G., & Vreede, J. (2023). Decoding dissociation of sequence-specific protein-DNA complexes with non-equilibrium simulations. Nucleic Acids Research, 51(22), 12150-12160. https://doi.org/10.1093/nar/gkad1014
  • Open Access
    Mohr, B. J. (2023). Coarse-grained modeling for molecular discovery: Applications to cardiolipin-selectivity. [Thesis, fully internal, Universiteit van Amsterdam].
  • 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
    Arjun, A., & Bolhuis, P. G. (2023). Homogeneous nucleation of crystalline methane hydrate in molecular dynamics transition paths sampled under realistic conditions. Journal of Chemical Physics, 158(4), Article 044504. https://doi.org/10.1063/5.0124852
  • 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
    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
    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
    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
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