William L. Jorgensen

Orcid: 0000-0002-3993-9520

According to our database1, William L. Jorgensen authored at least 34 papers between 1981 and 2023.

Collaborative distances:
  • Dijkstra number2 of five.
  • Erdős number3 of five.

Timeline

Legend:

Book 
In proceedings 
Article 
PhD thesis 
Dataset
Other 

Links

On csauthors.net:

Bibliography

2023
Ensemble Geometric Deep Learning of Aqueous Solubility.
J. Chem. Inf. Model., December, 2023

Assessing Metadynamics and Docking for Absolute Binding Free Energy Calculations Using Severe Acute Respiratory Syndrome Coronavirus 2 Main Protease Inhibitors.
J. Chem. Inf. Model., November, 2023

Computation of Absolute Binding Free Energies for Noncovalent Inhibitors with SARS-CoV-2 Main Protease.
J. Chem. Inf. Model., August, 2023

2020
Metadynamics as a Postprocessing Method for Virtual Screening with Application to the Pseudokinase Domain of JAK2.
J. Chem. Inf. Model., 2020

2017
LigParGen web server: an automatic OPLS-AA parameter generator for organic ligands.
Nucleic Acids Res., 2017

2015
Application of a BOSS - Gaussian interface for QM/MM simulations of Henry and methyl transfer reactions.
J. Comput. Chem., 2015

2013
Automated Ligand- and Structure-Based Protocol for <i>in Silico</i> Prediction of Human Serum Albumin Binding.
J. Chem. Inf. Model., 2013

Characterization of Biaryl Torsional Energetics and its Treatment in OPLS All-Atom Force Fields.
J. Chem. Inf. Model., 2013

2011
Letter from the Editor - January 2011.
J. Chem. Inf. Model., 2011

2009
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., 2009

2007
Search for Non-Nucleoside Inhibitors of HIV-1 Reverse Transcriptase Using Chemical Similarity, Molecular Docking, and MM-GB/SA Scoring.
J. Chem. Inf. Model., 2007

2006
QSAR/QSPR and Proprietary Data.
J. Chem. Inf. Model., 2006

2005
<i>Journal of Chemical Information and Modeling</i>.
J. Chem. Inf. Model., 2005

Molecular modeling of organic and biomolecular systems using BOSS and MCPRO.
J. Comput. Chem., 2005

2004
Accuracy of free energies of hydration using CM1 and CM3 atomic charges.
J. Comput. Chem., 2004

Extension of the PDDG/PM3 and PDDG/MNDO semiempirical molecular orbital methods to the halogens.
J. Comput. Chem., 2004

2002
PDDG/PM3 and PDDG/MNDO: Improved semiempirical methods.
J. Comput. Chem., 2002

Improved semiempirical heats of formation through the use of bond and group equivalents.
J. Comput. Chem., 2002

2001
Gas-phase and liquid-state properties of esters, nitriles, and nitro compounds with the OPLS-AA force field.
J. Comput. Chem., 2001

Efficient exploration of conformational space using the stochastic search method: application to -peptide oligomers.
J. Comput. Chem., 2001

Improved convergence of binding affinities with free energy perturbation: Application to nonpeptide ligands with pp60src SH2 domain.
J. Comput. Aided Mol. Des., 2001

1998
Temperature dependence of TIP3P, SPC, and TIP4P water from NPT Monte Carlo simulations: Seeking temperatures of maximum density.
J. Comput. Chem., 1998

1996
Viability of molecular modeling with pentium-based PCs.
J. Comput. Chem., 1996

1995
Generalized Alteration of Structure and Parameters: A New Method for Free- Energy Perturbations in Systems Containing Flexible Degrees of Freedom.
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.
J. Comput. Chem., 1995

An Empirical Boundary Potential for Water Droplet Simulations.
J. Comput. Chem., 1995

1994
Computer-Assisted Mechanistic Evaluation of Organic Reactions. 25. Structure Diagram Positioning.
J. Chem. Inf. Comput. Sci., 1994

1993
Comparison of 6-31G*-based MST/SCRF and FEP evaluations of the free energies of hydration for small neutral molecules.
J. Comput. Chem., 1993

Monte Carlo simulations of the hydration of substituted benzenes with OPLS potential functions.
J. Comput. Chem., 1993

Monte Carlo simulations of pure liquid substituted benzenes with OPLS potential functions.
J. Comput. Chem., 1993

Accuracy of free energies of hydration for organic molecules from 6-31g*-derived partial charges.
J. Comput. Chem., 1993

1990
Computer assisted analysis of reactions involving organic free radicals and diradicals.
J. Chem. Inf. Comput. Sci., 1990

1981
PULSAR: a personalized microcomputer-based system for keyword search and retrieval of literature information.
J. Chem. Inf. Comput. Sci., 1981

Computer-assisted mechanistic evaluation of organic reactions. 2. Perception of rings, aromaticity, and tautomers.
J. Chem. Inf. Comput. Sci., 1981


  Loading...