William L. Jorgensen

33 papers Journal 33

Year	Rank	Type	Title / Venue / Authors
2023	J	`jnl`	Assessing Metadynamics and Docking for Absolute Binding Free Energy Calculations Using Severe Acute Respiratory Syndrome Coronavirus 2 Main Protease Inhibitors. J. Chem. Inf. Model. Anastasia Saar, Mohammad Mehdi Ghahremanpour, Julian Tirado-Rives, William L. Jorgensen
2023	J	`jnl`	Computation of Absolute Binding Free Energies for Noncovalent Inhibitors with SARS-CoV-2 Main Protease. J. Chem. Inf. Model. Mohammad Mehdi Ghahremanpour, Anastasia Saar, Julian Tirado-Rives, William L. Jorgensen
2023	J	`jnl`	Ensemble Geometric Deep Learning of Aqueous Solubility. J. Chem. Inf. Model. Mohammad Mehdi Ghahremanpour, Anastasia Saar, Julian Tirado-Rives, William L. Jorgensen
2020	J	`jnl`	Metadynamics as a Postprocessing Method for Virtual Screening with Application to the Pseudokinase Domain of JAK2. J. Chem. Inf. Model. Kara J. Cutrona, Ana S. Newton, Stefan G. Krimmer, Julian Tirado-Rives, William L. Jorgensen
2017	J	`jnl`	LigParGen web server: an automatic OPLS-AA parameter generator for organic ligands. Nucleic Acids Res. Leela S. Dodda, Israel Cabeza de Vaca, Julian Tirado-Rives, William L. Jorgensen
2015	J	`jnl`	Application of a BOSS - Gaussian interface for QM/MM simulations of Henry and methyl transfer reactions. J. Comput. Chem. Jonah Z. Vilseck, Jakub Kostal, Julian Tirado-Rives, William L. Jorgensen
2013	J	`jnl`	Automated Ligand- and Structure-Based Protocol for J. Chem. Inf. Model. Michelle Lynn Hall, William L. Jorgensen, Lewis Whitehead
2013	J	`jnl`	Characterization of Biaryl Torsional Energetics and its Treatment in OPLS All-Atom Force Fields. J. Chem. Inf. Model. Markus K. Dahlgren, Patric Schyman, Julian Tirado-Rives, William L. Jorgensen
2011	J	`jnl`	Letter from the Editor - January 2011. J. Chem. Inf. Model. William L. Jorgensen
2009	J	`jnl`	Discovery of Wild-Type and Y181C Mutant Non-nucleoside HIV-1 Reverse Transcriptase Inhibitors Using Virtual Screening with Multiple Protein Structures. J. Chem. Inf. Model. Sara E. Nichols, Robert A. Domaoal, Vinay V. Thakur, Julian Tirado-Rives, Karen S. Anderson, William L. Jorgensen
2007	J	`jnl`	Search for Non-Nucleoside Inhibitors of HIV-1 Reverse Transcriptase Using Chemical Similarity, Molecular Docking, and MM-GB/SA Scoring. J. Chem. Inf. Model. Gabriela Barreiro, Cristiano Ruch Werneck Guimarães, Ivan Tubert-Brohman, Theresa M. Lyons, Julian Tirado-Rives, William L. Jorgensen
2006	J	`jnl`	QSAR/QSPR and Proprietary Data. J. Chem. Inf. Model. William L. Jorgensen
2005	J	`jnl`	Molecular modeling of organic and biomolecular systems using BOSS and MCPRO. J. Comput. Chem. William L. Jorgensen, Julian Tirado-Rives
2004	J	`jnl`	Accuracy of free energies of hydration using CM1 and CM3 atomic charges. J. Comput. Chem. Marina Udier-Blagovi, Patricia Morales De Tirado, Shoshannah A. Pearlman, William L. Jorgensen
2004	J	`jnl`	Extension of the PDDG/PM3 and PDDG/MNDO semiempirical molecular orbital methods to the halogens. J. Comput. Chem. Ivan Tubert-Brohman, Cristiano Ruch Werneck Guimarães, Matthew P. Repasky, William L. Jorgensen
2002	J	`jnl`	Improved semiempirical heats of formation through the use of bond and group equivalents. J. Comput. Chem. Matthew P. Repasky, Jayaraman Chandrasekhar, William L. Jorgensen
2002	J	`jnl`	PDDG/PM3 and PDDG/MNDO: Improved semiempirical methods. J. Comput. Chem. Matthew P. Repasky, Jayaraman Chandrasekhar, William L. Jorgensen
2001	J	`jnl`	Efficient exploration of conformational space using the stochastic search method: application to -peptide oligomers. J. Comput. Chem. Jayaraman Chandrasekhar, Martin R. Saunders, William L. Jorgensen
2001	J	`jnl`	Gas-phase and liquid-state properties of esters, nitriles, and nitro compounds with the OPLS-AA force field. J. Comput. Chem. Melissa L. P. Price, Dennis Ostrovsky, William L. Jorgensen
2001	J	`jnl`	Improved convergence of binding affinities with free energy perturbation: Application to nonpeptide ligands with pp60src SH2 domain. J. Comput. Aided Mol. Des. Daniel J. Price, William L. Jorgensen
1998	J	`jnl`	Temperature dependence of TIP3P, SPC, and TIP4P water from NPT Monte Carlo simulations: Seeking temperatures of maximum density. J. Comput. Chem. William L. Jorgensen, Corky Jenson
1996	J	`jnl`	Viability of molecular modeling with pentium-based PCs. J. Comput. Chem. Julian Tirado-Rives, William L. Jorgensen
1995	J	`jnl`	A Comprehensive Study of the Rotational Energy Profiles of Orgenic Systems by Ab Initio MO Theory, Forming a Base for Pepetide Torsional Parameters. J. Comput. Chem. David S. Maxwell, Julian Tirado-Rives, William L. Jorgensen
1995	J	`jnl`	An Empirical Boundary Potential for Water Droplet Simulations. J. Comput. Chem. Jonathan W. Essex, William L. Jorgensen
1995	J	`jnl`	Generalized Alteration of Structure and Parameters: A New Method for Free- Energy Perturbations in Systems Containing Flexible Degrees of Freedom. J. Comput. Chem. Daniel L. Severance, Jonathan W. Essex, William L. Jorgensen
1994	J	`jnl`	Computer-Assisted Mechanistic Evaluation of Organic Reactions. 25. Structure Diagram Positioning. J. Chem. Inf. Comput. Sci. Harold E. Helson, William L. Jorgensen
1993	J	`jnl`	Accuracy of free energies of hydration for organic molecules from 6-31g*-derived partial charges. J. Comput. Chem. Heather A. Carlson, Toan B. Nguyen, Modesto Orozco, William L. Jorgensen
1993	J	`jnl`	Comparison of 6-31G*-based MST/SCRF and FEP evaluations of the free energies of hydration for small neutral molecules. J. Comput. Chem. Modesto Orozco, William L. Jorgensen, F. Javier Luque
1993	J	`jnl`	Monte Carlo simulations of pure liquid substituted benzenes with OPLS potential functions. J. Comput. Chem. William L. Jorgensen, Ellen R. Laird, Toan B. Nguyen, Julian Tirado-Rives
1993	J	`jnl`	Monte Carlo simulations of the hydration of substituted benzenes with OPLS potential functions. J. Comput. Chem. William L. Jorgensen, Toan B. Nguyen
1990	J	`jnl`	Computer assisted analysis of reactions involving organic free radicals and diradicals. J. Chem. Inf. Comput. Sci. Ellen R. Laird, William L. Jorgensen
1981	J	`jnl`	Computer-assisted mechanistic evaluation of organic reactions. 2. Perception of rings, aromaticity, and tautomers. J. Chem. Inf. Comput. Sci. Barbara L. Roos-Kozel, William L. Jorgensen
1981	J	`jnl`	PULSAR: a personalized microcomputer-based system for keyword search and retrieval of literature information. J. Chem. Inf. Comput. Sci. Scott F. Smith, William L. Jorgensen, Philip L. Fuchs