Calculating free energies using average force

• FESTA: A Polygon-Based Approach for Extracting Relevant Structures from Free Energy Surfaces Obtained in Molecular Simulations

  2024 Journal of Chemical Information and Modeling article Chemistry Advanced Physical and Chemical Molecular Interactions Open access

  4

  citations
• Automatic Potential Energy Surface Exploration by Accelerated Reactive Molecular Dynamics Simulations: From Pyrolysis to Oxidation Chemistry

  2023 The Journal of Physical Chemistry A article Chemistry Advanced Physical and Chemical Molecular Interactions

  11

  citations
• Free energies at QM accuracy from force fields via multimap targeted estimation

  2023 Proceedings of the National Academy of Sciences article Computer Science Computational Drug Discovery Methods Open access

  19

  citations
• Automatic potential energy surface exploration by accelerated reactive MD simulations: from pyrolysis to oxidation chemistry

  2023 ChemRxiv preprint Chemical Engineering Advanced Combustion Engine Technologies Open access

  0

  citations
• Multimap targeted free energy estimation

  2023 arXiv (Cornell University) preprint Computer Science Computational Drug Discovery Methods Open access

  3

  citations
• Targeted Free Energy Perturbation Revisited: Accurate Free Energies from Mapped Reference Potentials

  2021 The Journal of Physical Chemistry Letters article Physics and Astronomy Advanced Chemical Physics Studies Open access

  45

  citations

6 results