William L. Jorgensen
Orcid: 0000-0002-3993-9520
According to our database1,
William L. Jorgensen
authored at least 34 papers
between 1981 and 2023.
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Bibliography
2023
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
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
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
2005
J. Comput. Chem., 2005
2004
J. Comput. Chem., 2004
Extension of the PDDG/PM3 and PDDG/MNDO semiempirical molecular orbital methods to the halogens.
J. Comput. Chem., 2004
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
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
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