John C. Shelley

Epik: a software program for pK a prediction and protonation state generation for drug-like molecules

John C. Shelley, Anuradha Cholleti, Leah L. Frye et al. · Journal of Computer-Aided Molecular Design · 2007 · 2K citations

Protonation State Generation, Engineering, Biochemistry +12

Prediction of Absolute Solvation Free Energies using Molecular Dynamics Free Energy Perturbation and the OPLS Force Field

Devleena Shivakumar, Joshua Williams, Yujie Wu et al. · Journal of Chemical Theory and Computation · 2010 · 1.9K citations

Towards the comprehensive, rapid, and accurate prediction of the favorable tautomeric states of drug-like molecules in aqueous solution

Jeremy R. Greenwood, David R. Calkins, Arron Sullivan et al. · Journal of Computer-Aided Molecular Design · 2010 · 965 citations

Medicinal Chemistry, Engineering, Biochemistry +12

A Coarse Grain Model for Phospholipid Simulations

John C. Shelley, Mee Shelley, Robert C. Reeder et al. · The Journal of Physical Chemistry B · 2001 · 507 citations

Membrane Structure, Biophysical Modeling, Coarse Grain Model +15

ConfGen: A Conformational Search Method for Efficient Generation of Bioactive Conformers

K. Shawn Watts, Pranav Dalal, Robert B. Murphy et al. · Journal of Chemical Information and Modeling · 2010 · 448 citations

Structural Bioinformatics, Biomolecular Structure Prediction, Molecular Biology +20