Journal of Chemical Information and Modeling

Published by: American Chemical Society  

People

  1. Chodera
    Chodera
  2. Henry
    Henry

Groups

  1. GSK Faculty (7)
  2. Sloan Kettering Institute Faculty (7)
  3. Center for Molecular Imaging and Biotechnology (6)
  4. Computational Biology Program Faculty (6)
  5. Sloan Kettering Institute Postdocs (3)
  6. MSK Grad Students (2)
  7. Alumni (GSK) (1)
  8. Center for Molecular Imaging and Biotechnology (CMIB) (1)
  9. Computational and Structural Biology Program Faculty (1)
  10. Gerstner Sloan Kettering Graduate School of Biomedical Sciences (1)
Search Within
Formats
  1. Journal Article (9)
  2. Review (2)
  3. Research Letter (1)
Groups
  1. GSK Faculty (7)
  2. Sloan Kettering Institute Faculty (7)
  3. Center for Molecular Imaging and Biotechnology (6)
  4. Computational Biology Program Faculty (6)
  5. Sloan Kettering Institute Postdocs (3)
  6. MSK Grad Students (2)

More Groups

People
  1. John Chodera (7)
  2. Hannah Bruce Macdonald (2)
  3. Andrea Rizzi (1)
  4. Karmen Condic-Jurkic (1)
  5. Mike Henry (1)
  6. Steven Albanese (1)
Years
  1. 2025 (1)
  2. 2024 (3)
  3. 2023 (2)
  4. 2022 (2)
  5. 2020 (2)
  6. 2019 (2)
Publishers
  1. American Chemical Society (12)

Results (12)


Citation style sort is year ascending, and then by author or title. Author ascending is default.
  • The need for continuing blinded pose- and activity prediction benchmarks
    Review

    Kramer, C.; Chodera, J.; Damm-Ganamet, K. L.; Gilson, M. K.; Günther, J.; Lessel, U.; Lewis, R. A.; Mobley, D.; Nittinger, E.; Pecina, A.; more...
    Journal of Chemical Information and Modeling (2025)

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  • Benchmarking cross-docking strategies in kinase drug discovery
    Journal Article

    Schaller, D. A.; Christ, C. D.; Chodera, J. D.; Volkamer, A.
    Journal of Chemical Information and Modeling (2024)

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  • Konnektor: A framework for using graph theory to plan networks for free energy calculations
    Journal Article

    Ries, B.; Gowers, R. J.; Baumann, H. M.; Swenson, D. W. H.; Henry, M. M.; Eastwood, J. R. B.; Alibay, I.; Mobley, D.
    Journal of Chemical Information and Modeling (2024)

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  • Enhancing protein-ligand binding affinity predictions using neural network potentials
    Research Letter

    Sabanés Zariquiey, F.; Galvelis, R.; Gallicchio, E.; Chodera, J. D.; Markland, T. E.; De Fabritiis, G.
    Journal of Chemical Information and Modeling (2024)

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  • NNP/MM: Accelerating molecular dynamics simulations with machine learning potentials and molecular mechanics
    Journal Article

    Galvelis, R.; Varela-Rial, A.; Doerr, S.; Fino, R.; Eastman, P.; Markland, T. E.; Chodera, J. D.; De Fabritiis, G.
    Journal of Chemical Information and Modeling (2023)

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  • Water networks in complexes between proteins and FDA-approved drugs
    Journal Article

    Samways, M. L.; Bruce Macdonald, H. E.; Taylor, R. D.; Essex, J. W.
    Journal of Chemical Information and Modeling (2023)

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  • Open Force Field BespokeFit: Automating bespoke torsion parametrization at scale
    Journal Article

    Horton, J. T.; Boothroyd, S.; Wagner, J.; Mitchell, J. A.; Gokey, T.; Dotson, D. L.; Behara, P. K.; Ramaswamy, V. K.; Mackey, M.; Chodera, J. D.; more...
    Journal of Chemical Information and Modeling (2022)

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  • Bayesian-inference-driven model parametrization and model selection for 2CLJQ fluid models
    Journal Article

    Madin, O. C.; Boothroyd, S.; Messerly, R. A.; Fass, J.; Chodera, J. D.; Shirts, M. R.
    Journal of Chemical Information and Modeling (2022)

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  • Is structure-based drug design ready for selectivity optimization?
    Journal Article

    Albanese, S. K.; Chodera, J. D.; Volkamer, A.; Keng, S.; Abel, R.; Wang, L.
    Journal of Chemical Information and Modeling (2020)

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  • grand: A Python module for grand canonical water sampling in OpenMM
    Journal Article

    Samways, M. L.; Bruce Macdonald, H. E.; Essex, J. W.
    Journal of Chemical Information and Modeling (2020)

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    • Journal of Chemical Information and Modeling – authorized name for:

    Name ISSN / ISBN Publisher
    Journal of Chemical Information and Modeling 1549-9596 American Chemical Society
    Journal of Chemical Information and Modeling 1549-9596 American Chemical Society
    Journal of Chemical Information and Modeling 15499596 American Chemical Society
    Journal of Chemical Information and Modeling 1549-9596 American Chemical Society
    Journal of Chemical Information and Modeling 1549-9596 American Chemical Society