Computer-assisted mechanistic evaluation of organic reactions. 2. Perception of rings, aromaticity, and tautomers. - Barbara L. Roos-Kozel; William L. Jorgensen (J. Chem. Inf. Comput. Sci., 1981)

PULSAR: a personalized microcomputer-based system for keyword search and retrieval of literature information. - Scott F. Smith 003; William L. Jorgensen; Philip L. Fuchs (J. Chem. Inf. Comput. Sci., 1981)

Computer assisted analysis of reactions involving organic free radicals and diradicals. - Ellen R. Laird; William L. Jorgensen (J. Chem. Inf. Comput. Sci., 1990)

Accuracy of free energies of hydration for organic molecules from 6-31g*-derived partial charges. - Heather A. Carlson; Toan B. Nguyen; Modesto Orozco; William L. Jorgensen (J. Comput. Chem., 1993)

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)

Monte Carlo simulations of the hydration of substituted benzenes with OPLS potential functions. - William L. Jorgensen; Toan B. Nguyen (J. Comput. Chem., 1993)

Comparison of 6-31G*-based MST/SCRF and FEP evaluations of the free energies of hydration for small neutral molecules. - Modesto Orozco; William L. Jorgensen; F. Javier Luque (J. Comput. Chem., 1993)

Computer-Assisted Mechanistic Evaluation of Organic Reactions. 25. Structure Diagram Positioning. - Harold E. Helson; William L. Jorgensen (J. Chem. Inf. Comput. Sci., 1994)

An Empirical Boundary Potential for Water Droplet Simulations. - Jonathan W. Essex; William L. Jorgensen (J. Comput. Chem., 1995)

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)

Generalized Alteration of Structure and Parameters: A New Method for Free- Energy Perturbations in Systems Containing Flexible Degrees of Freedom. - Daniel L. Severance; Jonathan W. Essex; 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)

Temperature dependence of TIP3P, SPC, and TIP4P water from NPT Monte Carlo simulations: Seeking temperatures of maximum density. - William L. Jorgensen; Corky Jenson (J. Comput. Chem., 1998)

Improved convergence of binding affinities with free energy perturbation: Application to nonpeptide ligands with pp60src SH2 domain. - Daniel J. Price; William L. Jorgensen (J. Comput. Aided Mol. Des., 2001)

Efficient exploration of conformational space using the stochastic search method: application to -peptide oligomers. - Jayaraman Chandrasekhar; Martin R. Saunders; William L. Jorgensen (J. Comput. Chem., 2001)

Gas-phase and liquid-state properties of esters, nitriles, and nitro compounds with the OPLS-AA force field. - Melissa L. P. Price; Dennis Ostrovsky; William L. Jorgensen (J. Comput. Chem., 2001)

Improved semiempirical heats of formation through the use of bond and group equivalents. - Matthew P. Repasky; Jayaraman Chandrasekhar; William L. Jorgensen (J. Comput. Chem., 2002)

PDDG/PM3 and PDDG/MNDO: Improved semiempirical methods. - Matthew P. Repasky; Jayaraman Chandrasekhar; William L. Jorgensen (J. Comput. Chem., 2002)

Extension of the PDDG/PM3 and PDDG/MNDO semiempirical molecular orbital methods to the halogens. - Ivan Tubert-Brohman; Cristiano Ruch Werneck Guimarães; Matthew P. Repasky; William L. Jorgensen (J. Comput. Chem., 2004)

Accuracy of free energies of hydration using CM1 and CM3 atomic charges. - Marina Udier-Blagovi; Patricia Morales De Tirado; Shoshannah A. Pearlman; William L. Jorgensen (J. Comput. Chem., 2004)

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

Journal of Chemical Information and Modeling. - William L. Jorgensen (J. Chem. Inf. Model., 2005)

QSAR/QSPR and Proprietary Data. - William L. Jorgensen (J. Chem. Inf. Model., 2006)

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)

Letter from the Editor - January 2011. - William L. Jorgensen (J. Chem. Inf. Model., 2011)

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)

Automated Ligand- and Structure-Based Protocol for in Silico Prediction of Human Serum Albumin Binding. - Michelle Lynn Hall; William L. Jorgensen; Lewis Whitehead (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)