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Chipot, Christophe 2023. Predictions from First-Principles of Membrane Permeability to Small Molecules: How Useful Are They in Practice?. Journal of Chemical Information and Modeling, Vol. 63, Issue. 15, p. 4533.
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Bonati, Luigi Trizio, Enrico Rizzi, Andrea and Parrinello, Michele 2023. A unified framework for machine learning collective variables for enhanced sampling simulations: mlcolvar . The Journal of Chemical Physics, Vol. 159, Issue. 1,
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Chen, Haochuan Roux, Benoît and Chipot, Christophe 2023. Discovering Reaction Pathways, Slow Variables, and Committor Probabilities with Machine Learning. Journal of Chemical Theory and Computation, Vol. 19, Issue. 14, p. 4414.
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Oh, Myongin da Hora, Gabriel C. A. and Swanson, Jessica M. J. 2023. tICA-Metadynamics for Identifying Slow Dynamics in Membrane Permeation. Journal of Chemical Theory and Computation, Vol. 19, Issue. 23, p. 8886.
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Chasing collective variables using temporal data-driven strategies
  • Volume 4
  • Haochuan Chen (a1) and Christophe Chipot (a1) (a2) (a3)
  • DOI: https://doi.org/10.1017/qrd.2022.23
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Chasing collective variables using temporal data-driven strategies
  • Volume 4
  • Haochuan Chen (a1) and Christophe Chipot (a1) (a2) (a3)
  • DOI: https://doi.org/10.1017/qrd.2022.23
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Chasing collective variables using temporal data-driven strategies
  • Volume 4
  • Haochuan Chen (a1) and Christophe Chipot (a1) (a2) (a3)
  • DOI: https://doi.org/10.1017/qrd.2022.23
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