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Arien S Rustenburg

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

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People
  1. John Chodera (14)
  2. Patrick Grinaway (6)
  3. Andrew Intlekofer (4)
  4. Craig Thompson (4)
  5. Justin Cross (4)
  6. Julie Behr (3)

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Years
  1. 2021 (1)
  2. 2020 (1)
  3. 2018 (5)
  4. 2017 (1)
  5. 2016 (1)
  6. 2015 (5)
Publications
  1. Journal of Computer-Aided Molecular Design (4)
  2. Journal of Physical Chemistry B (3)
  3. Biophysical Journal (2)
  4. Cancer Research (1)
  5. Cell Metabolism (1)
  6. Nature (1)

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Publishers
  1. Springer (4)
  2. American Chemical Society (3)
  3. Cell Press (2)
  4. Nature Publishing Group (2)
  5. American Association for Cancer Research (1)
  6. Elsevier Inc. (1)

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Results (14)

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  • Overview of the SAMPL6 pK a challenge: Evaluating small molecule microscopic and macroscopic pK a predictions
    Journal Article

    Işık, M.; Rustenburg, A. S.; Rizzi, A.; Gunner, M. R.; Mobley, D. L.; Chodera, J. D.
    Journal of Computer-Aided Molecular Design (2021)

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  • Standard state free energies, not pK(a)s, are ideal for describing small molecule protonation and tautomeric states
    Journal Article

    Gunner, M. R.; Murakami, T.; Rustenburg, A. S.; Işık, M.; Chodera, J. D.
    Journal of Computer-Aided Molecular Design (2020)

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  • pK(a)measurements for the SAMPL6 prediction challenge for a set of kinase inhibitor-like fragments
    Journal Article

    Işık, M.; Levorse, D.; Rustenburg, A. S.; Ndukwe, I. E.; Wang, H.; Wang, X.; Reibarkh, M.; Martin, G. E.; Makarov, A. A.; Mobley, D. L.; more...
    Journal of Computer-Aided Molecular Design (2018)

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  • Bayesian analysis of isothermal titration calorimetry for binding thermodynamics
    Journal Article

    Nguyen, T. H.; Rustenburg, A. S.; Krimmer, S. G.; Zhang, H.; Clark, J. D.; Novick, P. A.; Branson, K.; Pande, V. S.; Chodera, J. D.; Minh, D. D. L.
    PLoS ONE (2018)

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  • Acquired resistance to IDH inhibition through trans or cis dimer-interface mutations
    Journal Article

    Intlekofer, A. M.; Shih, A. H.; Wang, B.; Nazir, A.; Rustenburg, A. S.; Albanese, S. K.; Patel, M.; Famulare, C.; Correa, F. M.; Takemoto, N.; more...
    Nature (2018)

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  • Biomolecular simulations under realistic macroscopic salt conditions
    Journal Article

    Ross, G. A.; Rustenburg, A. S.; Grinaway, P. B.; Fass, J.; Chodera, J. D.
    Journal of Physical Chemistry B (2018)

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  • Binding modes of ligands using enhanced sampling (BLUES): Rapid decorrelation of ligand binding modes via nonequilibrium candidate Monte Carlo
    Journal Article

    Gill, S. C.; Lim, N. M.; Grinaway, P. B.; Rustenburg, A. S.; Fass, J.; Ross, G. A.; Chodera, J. D.; Mobley, D. L.
    Journal of Physical Chemistry B (2018)

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  • L-2-hydroxyglutarate production arises from noncanonical enzyme function at acidic pH
    Journal Article

    Intlekofer, A. M.; Wang, B.; Liu, H.; Shah, H.; Carmona-Fontaine, C.; Rustenburg, A. S.; Salah, S.; Gunner, M. R.; Chodera, J. D.; Cross, J. R.; more...
    Nature Chemical Biology (2017)

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  • Measuring experimental cyclohexane-water distribution coefficients for the SAMPL5 challenge
    Journal Article

    Rustenburg, A. S.; Dancer, J.; Lin, B.; Feng, J. A.; Ortwine, D. F.; Mobley, D. L.; Chodera, J. D.
    Journal of Computer-Aided Molecular Design (2016)

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  • Stereochemistry matters: L-2HG as a tumor response to hypoxia
    Meeting Abstract

    Thompson, C. B.; Intlekofer, A. M.; DeMatteo, R. G.; Venneti, S.; Finley, L. W. S.; Lu, C.; Rustenburg, A. S.; Grinaway, P. B.; Chodera, J. D.; Cross, J. R.; more...
    Cancer Research (2015)

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