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Results: 184
Number of items: 184
  • Open Access
    Brotzakis, Z. F., & Bolhuis, P. G. (2019). Unbiased Atomistic Insight into the Mechanisms and Solvent Role for Globular Protein Dimer Dissociation. Journal of Physical Chemistry B, 123(9), 1883-1895. https://doi.org/10.1021/acs.jpcb.8b10005
  • Open Access
    Tiwari, A. (2019). Toward accurate simulation of electrocatalyzed water splitting: Enhanced quantum chemical dynamics simulations of proton and electron transfer reactions. [Thesis, fully internal, Universiteit van Amsterdam].
  • Open Access
    Vreede, J., Pérez de Alba Ortíz, A., Bolhuis, P. G., & Swenson, D. W. H. (2019). Atomistic insight into the kinetic pathways for Watson-Crick to Hoogsteen transitions in DNA. Nucleic Acids Research, 47(21), 11069-11076. https://doi.org/10.1093/nar/gkz837
  • Open Access
    Swenson, D. W. H., Prinz, J.-H., Noe, F., Chodera, J. D., & Bolhuis, P. G. (2019). OpenPathSampling: A Python Framework for Path Sampling Simulations. 1: Basics. Journal of Chemical Theory and Computation, 15(2), 813-836. https://doi.org/10.1021/acs.jctc.8b00626
  • Open Access
    Swenson, D. W. H., Prinz, J.-H., Noe, F., Chodera, J. D., & Bolhuis, P. G. (2019). OpenPathSampling: A Python Framework for Path Sampling Simulations. 2: Building and Customizing Path Ensembles and Sample Schemes. Journal of Chemical Theory and Computation, 15(2), 837-856. https://doi.org/10.1021/acs.jctc.8b00627
  • Open Access
    Bolhuis, P. G., & Csányi, G. (2018). Nested Transition Path Sampling. Physical Review Letters, 120(25), Article 250601. https://doi.org/10.1103/PhysRevLett.120.250601
  • Open Access
    Brotzakis, Z. F., Voets, I. K., Bakker, H. J., & Bolhuis, P. G. (2018). Water structure and dynamics in the hydration layer of a type III anti-freeze protein. Physical Chemistry Chemical Physics, 20(10), 6996-7006. https://doi.org/10.1039/c8cp00170g
  • Open Access
    Vijaykumar, A., ten Wolde, P. R., & Bolhuis, P. G. (2018). Rate constants for proteins binding to substrates with multiple binding sites using a generalized forward flux sampling expression. Journal of Chemical Physics, 148(12), Article 124109. https://doi.org/10.1063/1.5012854
  • Open Access
    Vijaykumar, A., ten Wolde, P. R., & Bolhuis, P. G. (2018). Generalised expressions for the association and dissociation rate constants of molecules with multiple binding sites. Molecular Physics, 116(21-22), 3042-3054. https://doi.org/10.1080/00268976.2018.1473653
  • Open Access
    Michaels, T. C. T., Liu, L. X., Curk, S., Bolhuis, P. G., Šarić, A., & Knowles, T. P. J. (2018). Reaction rate theory for supramolecular kinetics: application to protein aggregation. Molecular Physics, 116(21-22), 3055-3065. https://doi.org/10.1080/00268976.2018.1474280
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