Search results
Results: 179
Number of items: 179
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van Heesch, T., Vreede, J., & Bolhuis, P. G. (2023). SMD Simulations of ETS Inverse Sequence [Data set]. Figshare. https://doi.org/10.6084/m9.figshare.24161295.v1
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van Heesch, T., Bolhuis, P. G., & Vreede, J. (2023). SMD Simulations of GC-analogue Sequence [Data set]. Figshare. https://doi.org/10.6084/m9.figshare.22182562.v1
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van Heesch, T., Vreede, J., & Bolhuis, P. G. (2023). SMD Simulations of High Affinity Sequence [Data set]. Figshare. https://doi.org/10.6084/m9.figshare.21304482.v1
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Bolhuis, P. G., Vreede, J., & van Heesch, T. (2023). SMD Simulations of ETS Consensus Sequence [Data set]. Figshare. https://doi.org/10.6084/m9.figshare.24161280.v1
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van Heesch, T., Vreede, J., & Bolhuis, P. G. (2023). SMD Simulations of ETS Anti Sequence [Data set]. Figshare. https://doi.org/10.6084/m9.figshare.24161301.v1
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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
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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
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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 -
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
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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
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