John C. Shelley
Schrodinger (United States)(US)Schrodinger (United States)(US)
Publications by Year
Research Areas
Spectroscopy and Quantum Chemical Studies, Computational Drug Discovery Methods, Free Radicals and Antioxidants, Surfactants and Colloidal Systems, Lipid Membrane Structure and Behavior
Most-Cited Works
- → Epik: a software program for pK a prediction and protonation state generation for drug-like molecules(2007)2,039 cited
- → Prediction of Absolute Solvation Free Energies using Molecular Dynamics Free Energy Perturbation and the OPLS Force Field(2010)1,877 cited
- → Towards the comprehensive, rapid, and accurate prediction of the favorable tautomeric states of drug-like molecules in aqueous solution(2010)968 cited
- → A Coarse Grain Model for Phospholipid Simulations(2001)508 cited
- → ConfGen: A Conformational Search Method for Efficient Generation of Bioactive Conformers(2010)449 cited
- → Epik: p K a and Protonation State Prediction through Machine Learning(2023)278 cited