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Simon Boothroyd

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  1. Journal Article (2)
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  1. Center for Molecular Imaging and Biotechnology (CMIB) (2)
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  1. John Chodera (2)
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  1. 2022 (1)
  2. 2021 (1)
Publications
  1. Journal of Chemical Theory and Computation (2)
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  1. American Chemical Society (2)

Results (2)

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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)

    Fulltext@MSK | Save
  • 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)

    Fulltext@MSK | Save
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