Journal of Chemical Theory and Computation

Published by: American Chemical Society  

People

  1. Chodera
    Chodera
  2. Henry
    Henry
  3. Pulido Sanchez
    Pulido Sanchez
  4. Singh
    Singh

Groups

  1. Center for Molecular Imaging and Biotechnology (6)
  2. Computational Biology Program Faculty (6)
  3. GSK Faculty (6)
  4. MSK Grad Students (6)
  5. Sloan Kettering Institute Faculty (6)
  6. Sloan Kettering Institute Postdocs (2)
Search Within
  1. "MSK Grad Students"
Formats
  1. Journal Article (5)
  2. Review (1)
Groups
  1. Center for Molecular Imaging and Biotechnology (6)
  2. Computational Biology Program Faculty (6)
  3. GSK Faculty (6)
  4. MSK Grad Students (6)
  5. Sloan Kettering Institute Faculty (6)
  6. Sloan Kettering Institute Postdocs (2)
People
  1. John Chodera (6)
  2. Andrea Rizzi (2)
  3. Rafal Wiewiora (2)
  4. Ana Silveira (1)
  5. Chaya Stern (1)
  6. Dominic Rufa (1)

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Years
  1. 2023 (1)
  2. 2021 (2)
  3. 2020 (1)
  4. 2019 (1)
  5. 2018 (1)
Publishers
  1. American Chemical Society (6)

Results (6)


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

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  • Development and benchmarking of Open Force Field v1.0.0-the Parsley small-molecule force field
    Journal Article

    Qiu, Y.; Smith, D. G. A.; Boothroyd, S.; Jang, H.; Hahn, D. F.; Wagner, J.; Bannan, C. C.; Gokey, T.; Lim, V. T.; Stern, C. D.; more...
    Journal of Chemical Theory and Computation (2021)

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  • What Markov state models can and cannot do: Correlation versus path-based observables in protein-folding models
    Journal Article

    Suárez, E.; Wiewiora, R. P.; Wehmeyer, C.; Noé, F.; Chodera, J. D.; Zuckerman, D. M.
    Journal of Chemical Theory and Computation (2021)

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  • Machine learning force fields and coarse-grained variables in molecular dynamics: Application to materials and biological systems
    Review

    Gkeka, P.; Stoltz, G.; Barati Farimani, A.; Belkacemi, Z.; Ceriotti, M.; Chodera, J. D.; Dinner, A. R.; Ferguson, A. L.; Maillet, J. B.; Minoux, H.; more...
    Journal of Chemical Theory and Computation (2020)

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  • Toward learned chemical perception of force field typing rules
    Journal Article

    Zanette, C.; Bannan, C. C.; Bayly, C. I.; Fass, J.; Gilson, M. K.; Shirts, M. R.; Chodera, J. D.; Mobley, D. L.
    Journal of Chemical Theory and Computation (2019)

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  • Escaping atom types in force fields using direct chemical perception
    Journal Article

    Mobley, D. L.; Bannan, C. C.; Rizzi, A.; Bayly, C. I.; Chodera, J. D.; Lim, V. T.; Lim, N. M.; Beauchamp, K. A.; Slochower, D. R.; Shirts, M. R.; more...
    Journal of Chemical Theory and Computation (2018)

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    • Journal of Chemical Theory and Computation – authorized name for:

    Name ISSN / ISBN Publisher
    Journal of Chemical Theory and Computation 1549-9626 American Chemical Society
    Journal of Chemical Theory and Computation 15499618 American Chemical Society
    Journal of Chemical Theory and Computation 1549-9618 American Chemical Society
    Journal of Chemical Theory and Computation 1549-9618 American Chemical Society
    Journal of Chemical Theory and Computation 1549-9618 American Chemical Society
    Journal of Chemical Theory and Computation 1549-9618 American Chemical Society