Search Within

John Damon Chodera

Formats
  1. Journal Article (74)
  2. Meeting Abstract (35)
  3. Review (7)
  4. Editorial (2)
  5. Correspondence (1)
  6. Guidelines (1)
  7. Research Letter (1)
Groups
  1. Center for Molecular Imaging and Biotechnology (CMIB) (121)
  2. Computational and Structural Biology Program Faculty (121)
  3. GSK Faculty (121)
  4. Sloan Kettering Institute Faculty (121)
  5. MSK Grad Students (65)
  6. Sloan Kettering Institute Postdocs (35)

More Groups

People
  1. Arien Rustenburg (14)
  2. Steven Albanese (12)
  3. Mehtap Isik (10)
  4. Rafal Wiewiora (10)
  5. Andrea Rizzi (9)
  6. Joshua Fass (9)

More People

Years
  1. 2025 (6)
  2. 2024 (9)
  3. 2023 (10)
  4. 2022 (11)
  5. 2021 (12)
  6. 2020 (7)

More Years

Publications
  1. Biophysical Journal (21)
  2. Journal of Chemical Theory and Computation (14)
  3. Journal of Computer-Aided Molecular Design (13)
  4. Abstracts of Papers of the American Chemical Society (11)
  5. Journal of Chemical Information and Modeling (7)
  6. Journal of Physical Chemistry B (7)

More Publications

Publishers
  1. American Chemical Society (42)
  2. Cell Press (24)
  3. Springer (15)
  4. Nature Publishing Group (12)
  5. Royal Society of Chemistry (4)
  6. eLife Sciences Publications Ltd. (4)

More Publishers

Results (121)


Citation style sort is year ascending, and then by author or title. Author ascending is default.
  • Neural network potentials for enabling advanced small-molecule drug discovery and generative design
    Review

    Barnett, S.; Chodera, J. D.
    Gen Biotechnology (2024)

    Fulltext@MSK | Save
  • Machine-learned molecular mechanics force fields from large-scale quantum chemical data
    Journal Article

    Takaba, K.; Friedman, A. J.; Cavender, C. E.; Behara, P. K.; Pulido, I.; Henry, M. M.; MacDermott-Opeskin, H.; Iacovella, C. R.; Nagle, A. M.; Payne, A. M.; more...
    Chemical Science (2024)

    Fulltext@MSK | Save
  • EspalomaCharge: Machine learning-enabled ultrafast partial charge assignment
    Guidelines

    Wang, Y.; Pulido, I.; Takaba, K.; Kaminow, B.; Scheen, J.; Wang, L.; Chodera, J. D.
    Journal of Physical Chemistry A (2024)

    Fulltext@MSK | Save
  • 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)

    Fulltext@MSK | Save
  • OpenMM 8: Molecular dynamics simulation with machine learning potentials
    Journal Article

    Eastman, P.; Galvelis, R.; Peláez, R. P.; Abreu, C. R. A.; Farr, S. E.; Gallicchio, E.; Gorenko, A.; Henry, M. M.; Hu, F.; Huang, J.; more...
    Journal of Physical Chemistry B (2024)

    Fulltext@MSK | Save
  • Death by a thousand cuts through kinase inhibitor combinations that maximize selectivity and enable rational multitargeting
    Journal Article

    Outhwaite, I. R.; Singh, S.; Berger, B. T.; Knapp, S.; Chodera, J. D.; Seeliger, M. A.
    eLife (2023)

    Fulltext@MSK | Save
  • 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)

    Fulltext@MSK | Save
  • Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors
    Journal Article

    Boby, M. L.; Fearon, D.; Ferla, M.; Filep, M.; Koekemoer, L.; Robinson, M. C.; The COVID Moonshot Consortium; Chodera, J. D.; Lee, A. A.; London, N.; more...
    Science (2023)

    Fulltext@MSK | Save
  • Identifying and overcoming the sampling challenges in relative binding free energy calculations of a model protein:protein complex
    Journal Article

    Zhang, I.; Rufa, D. A.; Pulido, I.; Henry, M. M.; Rosen, L. E.; Hauser, K.; Singh, S.; Chodera, J. D.
    Journal of Chemical Theory and Computation (2023)

    Fulltext@MSK | Save
  • Fast, conformation-independent charges with graph convolutional networks
    Meeting Abstract

    Wang, L.; Boothroyd, S.; Horton, J. T.; Thompson, M. W.; Shirts, M. R.; Cole, D. J.; Chodera, J. D.; Mobley, D. L.
    Biophysical Journal (2023)

    Fulltext@MSK | Save