Journal of Chemical Theory and Computation

Published by: American Chemical Society  

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

Groups

  1. Computational Biology Program Faculty (14)
  2. GSK Faculty (14)
  3. Sloan Kettering Institute Faculty (14)
  4. Center for Molecular Imaging and Biotechnology (13)
  5. MSK Grad Students (6)
  6. Sloan Kettering Institute Postdocs (2)
  7. Center for Molecular Imaging and Biotechnology (CMIB) (1)
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  1. "Computational Biology Program Faculty"
Formats
  1. Journal Article (11)
  2. Review (3)
Groups
  1. Computational Biology Program Faculty (14)
  2. GSK Faculty (14)
  3. Sloan Kettering Institute Faculty (14)
  4. Center for Molecular Imaging and Biotechnology (13)
  5. MSK Grad Students (6)
  6. Sloan Kettering Institute Postdocs (2)

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  1. John Chodera (14)
  2. Andrea Rizzi (2)
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  4. Jan-Hendrik Prinz (2)
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  6. Simon Boothroyd (2)

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  1. 2024 (1)
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  4. 2021 (2)
  5. 2020 (1)
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Publishers
  1. American Chemical Society (14)

Results (14)


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  • Nutmeg and SPICE: Models and data for biomolecular machine learning
    Journal Article

    Eastman, P.; Pritchard, B. P.; Chodera, J. D.; Markland, T. E.
    Journal of Chemical Theory and Computation (2024)

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  • 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 2.0.0: The Sage small molecule force field
    Journal Article

    Boothroyd, S.; Behara, P. K.; Madin, O. C.; Hahn, D. F.; Jang, H.; Gapsys, V.; Wagner, J. R.; Horton, J. T.; Dotson, D. L.; Thompson, M. W.; more...
    Journal of Chemical Theory and Computation (2023)

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  • Open Force Field Evaluator: An automated, efficient, and scalable framework for the estimation of physical properties from molecular simulation
    Journal Article

    Boothroyd, S.; Wang, L. P.; Mobley, D. L.; Chodera, J. D.; Shirts, M. R.
    Journal of Chemical Theory and Computation (2022)

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  • Improving force field accuracy by training against condensed-phase mixture properties
    Journal Article

    Boothroyd, S.; Madin, O. C.; Mobley, D. L.; Wang, L. P.; Chodera, J. D.; Shirts, M. R.
    Journal of Chemical Theory and Computation (2022)

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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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  • OpenPathSampling: A Python framework for path sampling simulations. 1. Basics
    Review

    Swenson, D. W. H.; Prinz, J. H.; Noe, F.; Chodera, J. D.; Bolhuis, P. G.
    Journal of Chemical Theory and Computation (2019)

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  • Binding thermodynamics of host-guest systems with SMIRNOFF99Frosst 1.0.5 from the Open Force Field Initiative
    Journal Article

    Slochower, D. R.; Henriksen, N. M.; Wang, L. P.; Chodera, J. D.; Mobley, D. L.; Gilson, M. K.
    Journal of Chemical Theory and Computation (2019)

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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