Machine Learning for Molecular Simulation

• Towards sustainable exploration of chemical spaces with machine learning

  2026 Digital Discovery article Materials Science Machine Learning in Materials Science Open access

  0

  citations
• All-Atom Biomolecular Simulation in the Exascale Era

  2024 Journal of Chemical Theory and Computation article Biochemistry, Genetics and Molecular Biology Protein Structure and Dynamics

  15

  citations
• Material-specific binding peptides empower sustainable innovations in plant health, biocatalysis, medicine and microplastic quantification

  2024 Chemical Society Reviews review Biochemistry, Genetics and Molecular Biology Biochemical and Structural Characterization Open access

  49

  citations
• Drug Design in the Exascale Era: A Perspective from Massively Parallel QM/MM Simulations

  2023 Journal of Chemical Information and Modeling article Physics and Astronomy Advanced Chemical Physics Studies Open access

  58

  citations
• Potential Application of Machine-Learning-Based Quantum Chemical Methods in Environmental Chemistry

  2022 Environmental Science & Technology article Materials Science Machine Learning in Materials Science Open access

  61

  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