William L. Jorgensen

Publication Activity (10 Years)

Years Active: 1981-2023
Publications (10 Years): 5

Top Topics

Severe Acute Respiratory Syndrome

Top Venues

J. Chem. Inf. Model.

J. Comput. Chem.

Nucleic Acids Res.

Publications

Anastasia Saar, Mohammad Mehdi Ghahremanpour, Julian Tirado-Rives, William L. Jorgensen
Assessing Metadynamics and Docking for Absolute Binding Free Energy Calculations Using Severe Acute Respiratory Syndrome Coronavirus 2 Main Protease Inhibitors. J. Chem. Inf. Model. 63 (22) (2023)
Mohammad Mehdi Ghahremanpour, Anastasia Saar, Julian Tirado-Rives, William L. Jorgensen
Computation of Absolute Binding Free Energies for Noncovalent Inhibitors with SARS-CoV-2 Main Protease. J. Chem. Inf. Model. 63 (16) (2023)
Mohammad Mehdi Ghahremanpour, Anastasia Saar, Julian Tirado-Rives, William L. Jorgensen
Ensemble Geometric Deep Learning of Aqueous Solubility. J. Chem. Inf. Model. 63 (23) (2023)
Kara J. Cutrona, Ana S. Newton, Stefan G. Krimmer, Julian Tirado-Rives, William L. Jorgensen
Metadynamics as a Postprocessing Method for Virtual Screening with Application to the Pseudokinase Domain of JAK2. J. Chem. Inf. Model. 60 (9) (2020)
Leela S. Dodda, Israel Cabeza de Vaca, Julian Tirado-Rives, William L. Jorgensen
LigParGen web server: an automatic OPLS-AA parameter generator for organic ligands. Nucleic Acids Res. 45 (Webserver-Issue) (2017)
Jonah Z. Vilseck, Jakub Kostal, Julian Tirado-Rives, William L. Jorgensen
Application of a BOSS - Gaussian interface for QM/MM simulations of Henry and methyl transfer reactions. J. Comput. Chem. 36 (27) (2015)
Michelle Lynn Hall, William L. Jorgensen, Lewis Whitehead
Prediction of Human Serum Albumin Binding. J. Chem. Inf. Model. 53 (4) (2013)
Markus K. Dahlgren, Patric Schyman, Julian Tirado-Rives, William L. Jorgensen
Characterization of Biaryl Torsional Energetics and its Treatment in OPLS All-Atom Force Fields. J. Chem. Inf. Model. 53 (5) (2013)
William L. Jorgensen
Letter from the Editor - January 2011. J. Chem. Inf. Model. 51 (2) (2011)
Sara E. Nichols, Robert A. Domaoal, Vinay V. Thakur, Julian Tirado-Rives, Karen S. Anderson, William L. Jorgensen
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. 49 (5) (2009)
Gabriela Barreiro, Cristiano Ruch Werneck Guimarães, Ivan Tubert-Brohman, Theresa M. Lyons, Julian Tirado-Rives, William L. Jorgensen
Search for Non-Nucleoside Inhibitors of HIV-1 Reverse Transcriptase Using Chemical Similarity, Molecular Docking, and MM-GB/SA Scoring. J. Chem. Inf. Model. 47 (6) (2007)
William L. Jorgensen
QSAR/QSPR and Proprietary Data. J. Chem. Inf. Model. 46 (3) (2006)
William L. Jorgensen
. J. Chem. Inf. Model. 45 (1) (2005)
William L. Jorgensen, Julian Tirado-Rives
Molecular modeling of organic and biomolecular systems using BOSS and MCPRO. J. Comput. Chem. 26 (16) (2005)
Ivan Tubert-Brohman, Cristiano Ruch Werneck Guimarães, Matthew P. Repasky, William L. Jorgensen
Extension of the PDDG/PM3 and PDDG/MNDO semiempirical molecular orbital methods to the halogens. J. Comput. Chem. 25 (1) (2004)
Marina Udier-Blagovi, Patricia Morales De Tirado, Shoshannah A. Pearlman, William L. Jorgensen
Accuracy of free energies of hydration using CM1 and CM3 atomic charges. J. Comput. Chem. 25 (11) (2004)
Matthew P. Repasky, Jayaraman Chandrasekhar, William L. Jorgensen
Improved semiempirical heats of formation through the use of bond and group equivalents. J. Comput. Chem. 23 (4) (2002)
Matthew P. Repasky, Jayaraman Chandrasekhar, William L. Jorgensen
PDDG/PM3 and PDDG/MNDO: Improved semiempirical methods. J. Comput. Chem. 23 (16) (2002)
Daniel J. Price, William L. Jorgensen
Improved convergence of binding affinities with free energy perturbation: Application to nonpeptide ligands with pp60src SH2 domain. J. Comput. Aided Mol. Des. 15 (8) (2001)
Melissa L. P. Price, Dennis Ostrovsky, William L. Jorgensen
Gas-phase and liquid-state properties of esters, nitriles, and nitro compounds with the OPLS-AA force field. J. Comput. Chem. 22 (13) (2001)
Jayaraman Chandrasekhar, Martin R. Saunders, William L. Jorgensen
Efficient exploration of conformational space using the stochastic search method: application to -peptide oligomers. J. Comput. Chem. 22 (14) (2001)
William L. Jorgensen, Corky Jenson
Temperature dependence of TIP3P, SPC, and TIP4P water from NPT Monte Carlo simulations: Seeking temperatures of maximum density. J. Comput. Chem. 19 (10) (1998)
Julian Tirado-Rives, William L. Jorgensen
Viability of molecular modeling with pentium-based PCs. J. Comput. Chem. 17 (11) (1996)
David S. Maxwell, Julian Tirado-Rives, William L. Jorgensen
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. 16 (8) (1995)
Jonathan W. Essex, William L. Jorgensen
An Empirical Boundary Potential for Water Droplet Simulations. J. Comput. Chem. 16 (8) (1995)
Daniel L. Severance, Jonathan W. Essex, William L. Jorgensen
Generalized Alteration of Structure and Parameters: A New Method for Free- Energy Perturbations in Systems Containing Flexible Degrees of Freedom. J. Comput. Chem. 16 (3) (1995)
Harold E. Helson, William L. Jorgensen
Computer-Assisted Mechanistic Evaluation of Organic Reactions. 25. Structure Diagram Positioning. J. Chem. Inf. Comput. Sci. 34 (4) (1994)
Heather A. Carlson, Toan B. Nguyen, Modesto Orozco, William L. Jorgensen
Accuracy of free energies of hydration for organic molecules from 6-31g*-derived partial charges. J. Comput. Chem. 14 (10) (1993)
William L. Jorgensen, Toan B. Nguyen
Monte Carlo simulations of the hydration of substituted benzenes with OPLS potential functions. J. Comput. Chem. 14 (2) (1993)
William L. Jorgensen, Ellen R. Laird, Toan B. Nguyen, Julian Tirado-Rives
Monte Carlo simulations of pure liquid substituted benzenes with OPLS potential functions. J. Comput. Chem. 14 (2) (1993)
Modesto Orozco, William L. Jorgensen, F. Javier Luque
Comparison of 6-31G*-based MST/SCRF and FEP evaluations of the free energies of hydration for small neutral molecules. J. Comput. Chem. 14 (12) (1993)
Ellen R. Laird, William L. Jorgensen
Computer assisted analysis of reactions involving organic free radicals and diradicals. J. Chem. Inf. Comput. Sci. 30 (4) (1990)
Barbara L. Roos-Kozel, William L. Jorgensen
Computer-assisted mechanistic evaluation of organic reactions. 2. Perception of rings, aromaticity, and tautomers. J. Chem. Inf. Comput. Sci. 21 (2) (1981)
Scott F. Smith, William L. Jorgensen, Philip L. Fuchs
PULSAR: a personalized microcomputer-based system for keyword search and retrieval of literature information. J. Chem. Inf. Comput. Sci. 21 (4) (1981)