Commentaries and discussion on seminal papers in molecular simulation.


  • Ultra-sensitive binding response: Superselectivity and the role of combinatorial entropy in binding

    Stefano Angioletti-Uberti; Tine Curk
    Department of Materials, Imperial College London, UK; Department of Materials Science and Engineering, Johns Hopkins University, USA

    Commentary on F.Martinez-Veracoechea and D.Frenkel, "Designing super selectivity in multivalent nano-particle binding", PNAS, 108:10963 (2011)

    KIM REVIEW, Volume 2, Article 02, 2024
    Published: February 6, 2024

  • ParSplice: strong exa-scaling of molecular dynamics

    Thomas Swinburne
    CNRS and CINaM, Aix-Marseille Université, France

    Commentary on D. Perez, E. D. Cubuk, A. Waterland, E. Kaxiras, and A. F. Voter, "Long-Time Dynamics through Parallel Trajectory Splicing", J. Chem. Theory and Comput. 12:18–28 (2016)

    KIM REVIEW, Volume 2, Article 01, 2024
    Published: February 1, 2024

  • On the Atomic Cluster Expansion: interatomic potentials and beyond

    Christoph Ortner
    Department of Mathematics, University of British Columbia, Canada

    Commentary on R. Drautz, "Atomic cluster expansion for accurate and transferable interatomic potentials", Phys. Rev. B, 99:014104 (2019)

    KIM REVIEW, Volume 1, Article 01, 2023
    Published: August 8, 2023

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Coming Soon

  • Commentary on F. Noé et al., 'Boltzmann generators: Sampling equilibrium states of many-body systems with deep learning', Science, 365:eaaw1147 (2019)

  • Commentary on K. Koga et al., 'Formation of ordered ice nanotubes inside carbon nanotubes', Nature, 412:802–805 (2001)

  • Commentary on H. Jung et al., 'Machine-guided path sampling to discover mechanisms of molecular self-organization', Nat. Comput. Sci., 3:334—345 (2023)

  • Commentary on L. A. Zepeda-Ruiz et al., 'Atomistic insights into metal hardening', Nature Materials, 20:315–320 (2021)