Computation of Absolute Binding Free Energies for Noncovalent Inhibitors with SARS-CoV-2 Main Protease. - Mohammad Mehdi Ghahremanpour; Anastasia Saar; Julian Tirado-Rives; William L. Jorgensen (J. Chem. Inf. Model., 2023)

Assessing Metadynamics and Docking for Absolute Binding Free Energy Calculations Using Severe Acute Respiratory Syndrome Coronavirus 2 Main Protease Inhibitors. - Anastasia Saar; Mohammad Mehdi Ghahremanpour; Julian Tirado-Rives; William L. Jorgensen (J. Chem. Inf. Model., 2023)

Ensemble Geometric Deep Learning of Aqueous Solubility. - Mohammad Mehdi Ghahremanpour; Anastasia Saar; Julian Tirado-Rives; William L. Jorgensen (J. Chem. Inf. Model., 2023)