Monte Carlo simulations of pure liquid substituted benzenes with OPLS potential functions. - William L. Jorgensen; Ellen R. Laird; Toan B. Nguyen; Julian Tirado-Rives (J. Comput. Chem., 1993)

A Comprehensive Study of the Rotational Energy Profiles of Orgenic Systems by Ab Initio MO Theory, Forming a Base for Pepetide Torsional Parameters. - David S. Maxwell; Julian Tirado-Rives; William L. Jorgensen (J. Comput. Chem., 1995)

Viability of molecular modeling with pentium-based PCs. - Julian Tirado-Rives; William L. Jorgensen (J. Comput. Chem., 1996)

Molecular modeling of organic and biomolecular systems using BOSS and MCPRO. - William L. Jorgensen; Julian Tirado-Rives (J. Comput. Chem., 2005)

Search for Non-Nucleoside Inhibitors of HIV-1 Reverse Transcriptase Using Chemical Similarity, Molecular Docking, and MM-GB/SA Scoring. - Gabriela Barreiro; Cristiano Ruch Werneck Guimarães; Ivan Tubert-Brohman; Theresa M. Lyons; Julian Tirado-Rives; William L. Jorgensen (J. Chem. Inf. Model., 2007)

Discovery of Wild-Type and Y181C Mutant Non-nucleoside HIV-1 Reverse Transcriptase Inhibitors Using Virtual Screening with Multiple Protein Structures. - Sara E. Nichols; Robert A. Domaoal; Vinay V. Thakur; Julian Tirado-Rives; Karen S. Anderson; William L. Jorgensen (J. Chem. Inf. Model., 2009)

Characterization of Biaryl Torsional Energetics and its Treatment in OPLS All-Atom Force Fields. - Markus K. Dahlgren; Patric Schyman; Julian Tirado-Rives; William L. Jorgensen (J. Chem. Inf. Model., 2013)

Application of a BOSS - Gaussian interface for QM/MM simulations of Henry and methyl transfer reactions. - Jonah Z. Vilseck; Jakub Kostal; Julian Tirado-Rives; William L. Jorgensen (J. Comput. Chem., 2015)

LigParGen web server: an automatic OPLS-AA parameter generator for organic ligands. - Leela S. Dodda; Israel Cabeza de Vaca; Julian Tirado-Rives; William L. Jorgensen (Nucleic Acids Res., 2017)

Metadynamics as a Postprocessing Method for Virtual Screening with Application to the Pseudokinase Domain of JAK2. - Kara J. Cutrona; Ana S. Newton; Stefan G. Krimmer; Julian Tirado-Rives; William L. Jorgensen (J. Chem. Inf. Model., 2020)

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)