Standout Papers

Epik: a software program for pK a prediction and protonation state generation for drug-like mole... 2007 2026 2013 2019 1.5k
  1. Epik: a software program for pK a prediction and protonation state generation for drug-like molecules (2007)
    John C. Shelley, Leah L. Frye et al. Journal of Computer-Aided Molecular Design
  2. Prediction of Absolute Solvation Free Energies using Molecular Dynamics Free Energy Perturbation and the OPLS Force Field (2010)
    Devleena Shivakumar, Joshua Williams et al. Journal of Chemical Theory and Computation
  3. Towards the comprehensive, rapid, and accurate prediction of the favorable tautomeric states of drug-like molecules in aqueous solution (2010)
    Jeremy R. Greenwood, David R. Calkins et al. Journal of Computer-Aided Molecular Design
  4. Epik: p K a and Protonation State Prediction through Machine Learning (2023)
    Ryne C. Johnston, Kun Yao et al. Journal of Chemical Theory and Computation

Immediate Impact

11 by Nobel laureates 34 from Science/Nature 50 standout
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Citing Papers

Extreme Li-Mg selectivity via precise ion size differentiation of polyamide membrane
2024 Standout
CREST—A program for the exploration of low-energy molecular chemical space
2024 Standout

Works of John C. Shelley being referenced

ConfGen: A Conformational Search Method for Efficient Generation of Bioactive Conformers
2010
Computer simulation of surfactant solutions
2000

Author Peers

Author Last Decade Papers Cites
John C. Shelley 3736 938 1723 1637 55 7.0k
Edward Harder 4552 1746 1796 1837 36 9.3k
Wolfgang Damm 4566 841 2215 1922 29 8.8k
Olgun Guvench 5588 1128 1386 1174 52 9.1k
Kenno Vanommeslaeghe 6394 1391 1569 1581 37 10.9k
Jon R. Maple 2589 704 1269 1024 28 6.5k
Lingle Wang 4867 512 1198 2226 58 7.2k
Chuanjie Wu 3567 1290 1100 1341 21 6.6k
John J. Wendoloski 2698 1032 2019 1256 53 6.3k
Per Larsson 4634 957 946 788 40 8.3k
Mats H. M. Olsson 5664 974 1026 765 42 8.7k

All Works

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Rankless by CCL
2026