5 Results

People

  1. Chodera
    Chodera
  2. Pulido Sanchez
    Pulido Sanchez
  3. Wang
    Wang
  4. Henry
    Henry
  5. Kaminow
    Kaminow
  6. Takaba
    Takaba
  7. Bruce Macdonald
    Bruce Macdonald
  8. Fass
    Fass
  9. Herr
    Herr
  10. Iacovella
    Iacovella

Groups

  1. Center for Molecular Imaging and Biotechnology (4)
  2. Computational Biology Program Faculty (4)
  3. GSK Faculty (4)
  4. Sloan Kettering Institute Faculty (4)
  5. MSK Grad Students (3)
  6. Sloan Kettering Institute Postdocs (1)
  1. "potential energy"
Formats
  1. Journal Article (4)
  2. Guidelines (1)
Groups
  1. Center for Molecular Imaging and Biotechnology (4)
  2. Computational Biology Program Faculty (4)
  3. GSK Faculty (4)
  4. Sloan Kettering Institute Faculty (4)
  5. MSK Grad Students (3)
  6. Sloan Kettering Institute Postdocs (1)
People
  1. John Chodera (4)
  2. Ivan Pulido Sanchez (3)
  3. Yuanqing Wang (3)
  4. Benjamin Kaminow (2)
  5. Kenichiro Takaba (2)
  6. Mike Henry (2)

More People

Years
  1. 2024 (2)
  2. 2022 (2)
  3. 2020 (1)
Publications
  1. Chemical Science (2)
  2. Journal of Chemical Information and Modeling (1)
  3. Journal of Chemical Physics (1)
  4. Journal of Physical Chemistry A (1)
Publishers
  1. American Chemical Society (2)
  2. Royal Society of Chemistry (2)
  3. American Institute of Physics (1)

Results (5)


Citation style sort is year ascending, and then by author or title. Author ascending is default.
  • 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
  • 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)

    Fulltext@MSK | Save
  • End-to-end differentiable construction of molecular mechanics force fields
    Journal Article

    Wang, Y.; Fass, J.; Kaminow, B.; Herr, J. E.; Rufa, D.; Zhang, I.; Pulido, I.; Henry, M.; Bruce Macdonald, H. E.; Takaba, K.; more...
    Chemical Science (2022)

    Fulltext@MSK | Save
  • Driving torsion scans with wavefront propagation
    Journal Article

    Qiu, Y.; Smith, D. G. A.; Stern, C. D.; Feng, M.; Jang, H.; Wang, L. P.
    Journal of Chemical Physics (2020)

    Fulltext@MSK | Save