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W. L. Jorgensen · SciRah

Researcher profile · Semantic Scholar

W. L. Jorgensen

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W. L. Jorgensen — researcher profile on SciRah

h-index: 106
Works: 541
Citations: 112K

Most-cited papers

OPLS3: A Force Field Providing Broad Coverage of Drug-like Small Molecules and Proteins.
Edward D Harder, Wolfgang Damm, J. Maple, Chuanjie Wu +12 more
2016Journal of Chemical Theory and Computation2,808 citations
Semantic Scholar
LigParGen web server: an automatic OPLS-AA parameter generator for organic ligands
Leela S. Dodda, Israel Cabeza de Vaca, J. Tirado-Rives, W. L. Jorgensen
2017Nucleic Acids Res.1,585 citations Open access
Semantic Scholar
Improved Peptide and Protein Torsional Energetics with the OPLS-AA Force Field
M. Robertson, J. Tirado-Rives, W. L. Jorgensen
2015Journal of Chemical Theory and Computation787 citations Open access
Semantic Scholar
1.14*CM1A-LBCC: Localized Bond Charge Corrected CM1A Charges for Condensed-Phase Simulations
Leela S. Dodda, Jonah Z. Vilseck, J. Tirado-Rives, W. L. Jorgensen
2017Journal of Physical Chemistry B766 citations Open access
Semantic Scholar
Potent Noncovalent Inhibitors of the Main Protease of SARS-CoV-2 from Molecular Sculpting of the Drug Perampanel Guided by Free Energy Perturbation Calculations
Chun-Hui Zhang, E. Stone, M. Deshmukh, J. Ippolito +12 more
2021ACS Central Science218 citations Open access
Semantic Scholar
Identification of 14 Known Drugs as Inhibitors of the Main Protease of SARS-CoV-2
M. Ghahremanpour, J. Tirado-Rives, M. Deshmukh, J. Ippolito +5 more
2020ACS Medicinal Chemistry Letters142 citations Open access
Semantic Scholar
Development and Testing of the OPLS-AA/M Force Field for RNA
M. Robertson, Yue Qian, Matthew C Robinson, J. Tirado-Rives +1 more
2019Journal of Chemical Theory and Computation88 citations Open access
Semantic Scholar
Identification of 14 Known Drugs as Inhibitors of the Main Protease of SARS-CoV-2
M. Ghahremanpour, J. Tirado-Rives, M. Deshmukh, J. Ippolito +5 more
2020bioRxiv81 citations Open access
Semantic Scholar
Computer-aided discovery of anti-HIV agents
W. L. Jorgensen
2016Bioorganic & Medicinal Chemistry54 citations Open access
Semantic Scholar
Covalent inhibitors for eradication of drug-resistant HIV-1 reverse transcriptase: From design to protein crystallography
A. Chan, Won-Gil Lee, K. Spasov, J. A. Cisneros +5 more
2017Proceedings of the National Academy of Sciences of the United States of America47 citations Open access
Semantic Scholar
Advances and Insights for Small Molecule Inhibition of Macrophage Migration Inhibitory Factor
Vinay Trivedi-Parmar, W. L. Jorgensen
2018Journal of Medicinal Chemistry43 citations Open access
Semantic Scholar
Improved Description of Sulfur Charge Anisotropy in OPLS Force Fields. Model Development and Parameterization
X. Yan, M. Robertson, J. Tirado-Rives, W. L. Jorgensen
2017Journal of Physical Chemistry B40 citations Open access
Semantic Scholar
From in silico hit to long-acting late-stage preclinical candidate to combat HIV-1 infection
S. Kudalkar, J. Beloor, E. Quijano, K. Spasov +6 more
2017Proceedings of the National Academy of Sciences of the United States of America37 citations Open access
Semantic Scholar
Systematic Study of Effects of Structural Modifications on the Aqueous Solubility of Drug-like Molecules.
J. A. Cisneros, M. Robertson, Brandon Q. Mercado, W. L. Jorgensen
2017ACS Medicinal Chemistry Letters36 citations Open access
Semantic Scholar
Explicit Representation of Cation-π Interactions in Force Fields with 1/r4 Non-bonded Terms
Ayşegül Turupcu, J. Tirado-Rives, W. L. Jorgensen
2020Journal of Chemical Theory and Computation35 citations Open access
Semantic Scholar
Enhanced Monte Carlo Methods for Modeling Proteins Including Computation of Absolute Free Energies of Binding
Israel Cabeza de Vaca, Yue Qian, Jonah Z. Vilseck, J. Tirado-Rives +1 more
2018Journal of Chemical Theory and Computation35 citations Open access
Semantic Scholar
Refinement of the OPLS Force Field for Thermodynamics and Dynamics of Liquid Alkanes
M. Ghahremanpour, J. Tirado-Rives, W. L. Jorgensen
2022Journal of Physical Chemistry B33 citations Open access
Semantic Scholar
A Fluorescence Polarization Assay for Binding to Macrophage Migration Inhibitory Factor and Crystal Structures for Complexes of Two Potent Inhibitors
J. A. Cisneros, M. Robertson, M. Valhondo, W. L. Jorgensen
2016Journal of the American Chemical Society33 citations Open access
Semantic Scholar
Molecular Dynamics Simulations of a Conformationally Mobile Peptide-Based Catalyst for Atroposelective Bromination
Xin-Long Yan, A. J. Metrano, M. Robertson, Nadia C. Abascal +3 more
2018ACS Catalysis28 citations Open access
Semantic Scholar
JAK2 JH2 Fluorescence Polarization Assay and Crystal Structures for Complexes with Three Small Molecules.
Ana S. Newton, L. Deiana, D. Puleo, J. A. Cisneros +3 more
2017ACS Medicinal Chemistry Letters28 citations Open access
Semantic Scholar
Macrophage Migration Inhibitory Factor Is Detrimental in Pneumococcal Pneumonia and a Target for Therapeutic Immunomodulation.
J. Weiser, A. Roche, C. Hergott, M. Larose +5 more
2015Journal of Infectious Diseases28 citations Open access
Semantic Scholar
Design, Conformation, and Crystallography of 2-Naphthyl Phenyl Ethers as Potent Anti-HIV Agents.
Won-Gil Lee, A. Chan, K. Spasov, K. Anderson +1 more
2016ACS Medicinal Chemistry Letters27 citations Open access
Semantic Scholar
Absolute Free Energy of Binding Calculations for Macrophage Migration Inhibitory Factor in Complex with a Drug-like Inhibitor
Yue Qian, Israel Cabeza de Vaca, Jonah Z. Vilseck, Daniel J. Cole +2 more
2019Journal of Physical Chemistry B26 citations Open access
Semantic Scholar
Metadynamics as a Post-Processing Method for Virtual Screening with Application to the Pseudokinase Domain of JAK2
Kara J. Cutrona, Ana S. Newton, S. Krimmer, J. Tirado-Rives +1 more
2020Journal of Chemical Information and Modeling25 citations Open access
Semantic Scholar
Covalent Inhibition of Wild-Type HIV-1 Reverse Transcriptase Using a Fluorosulfate Warhead.
J. Ippolito, Haichan Niu, N. Bertoletti, Z. Carter +7 more
2021ACS Medicinal Chemistry Letters24 citations Open access
Semantic Scholar
Selective Janus Kinase 2 (JAK2) Pseudokinase Ligands with a Diaminotriazole Core
M. Liosi, S. Krimmer, Ana S. Newton, Thomas K Dawson +5 more
2020Journal of Medicinal Chemistry23 citations Open access
Semantic Scholar
Computation of protein-ligand binding free energies using quantum mechanical bespoke force fields.
Daniel J. Cole, Israel Cabeza de Vaca, W. L. Jorgensen
2019MedChemComm22 citations Open access
Semantic Scholar
Improved Treatment of Nucleosides and Nucleotides in the OPLS-AA Force Field
M. Robertson, J. Tirado-Rives, W. L. Jorgensen
2017Chemical Physics Letters22 citations Open access
Semantic Scholar
Irregularities in enzyme assays: The case of macrophage migration inhibitory factor.
J. A. Cisneros, M. Robertson, M. Valhondo, W. L. Jorgensen
2016Bioorganic & Medicinal Chemistry Letters22 citations Open access
Semantic Scholar
Robust FEP Protocols for Creating Molecules in Solution
Israel Cabeza de Vaca, R. Zarzuela, J. Tirado-Rives, W. L. Jorgensen
2019Journal of Chemical Theory and Computation21 citations Open access
Semantic Scholar
Unbinding Dynamics of Non-Nucleoside Inhibitors from HIV-1 Reverse Transcriptase
Leela S. Dodda, J. Tirado-Rives, W. L. Jorgensen
2018Journal of Physical Chemistry B21 citations Open access
Semantic Scholar
Discovery and crystallography of bicyclic arylaminoazines as potent inhibitors of HIV-1 reverse transcriptase
Won-Gil Lee, K. Frey, Ricardo Gallardo-Macias, K. Spasov +3 more
2015Bioorganic & Medicinal Chemistry Letters20 citations Open access
Semantic Scholar
Structure-Guided Identification of DNMT3B Inhibitors.
Ana S. Newton, John C. Faver, Goran Micevic, Viswanathan Muthusamy +5 more
2020ACS Medicinal Chemistry Letters19 citations Open access
Semantic Scholar
Structural and Preclinical Studies of Computationally Designed Non-Nucleoside Reverse Transcriptase Inhibitors for Treating HIV infection
S. Kudalkar, J. Beloor, A. Chan, Won-Gil Lee +3 more
2017Molecular Pharmacology19 citations Open access
Semantic Scholar
Insights on JAK2 Modulation by Potent, Selective, and Cell-permeable Pseudokinase-Domain Ligands
M. Liosi, J. Ippolito, S. Henry, S. Krimmer +6 more
2022Journal of Medicinal Chemistry18 citations Open access
Semantic Scholar
Determination of partial molar volumes from free energy perturbation theory
Jonah Z. Vilseck, J. Tirado-Rives, W. L. Jorgensen
2015Physical Chemistry, Chemical Physics - PCCP18 citations Open access
Semantic Scholar
QM/MM Calculations for the Cl− + CH3Cl SN2 Reaction in Water Using CM5 Charges and Density Functional Theory
J. Tirado-Rives, W. L. Jorgensen
2019Journal of Physical Chemistry A17 citations Open access
Semantic Scholar
Structural and Pharmacological Evaluation of a Novel Non-nucleoside Reverse Transcriptase Inhibitor as a Promising Long Acting Nanoformulation for Treating HIV
S. Kudalkar, Irfan Ullah, N. Bertoletti, Hanna K. Mandl +8 more
2019Antiviral Research17 citations Open access
Semantic Scholar
Progress on the Pharmacological Targeting of Janus Pseudokinases.
S. Henry, W. L. Jorgensen
2023Journal of Medicinal Chemistry14 citations Open access
Semantic Scholar
Optimization of Pyrazoles as Phenol Surrogates to Yield Potent Inhibitors of Macrophage Migration Inhibitory Factor
Vinay Trivedi-Parmar, M. Robertson, J. A. Cisneros, S. Krimmer +1 more
2018ChemMedChem14 citations Open access
Semantic Scholar
Structural Studies and Structure Activity Relationships for Novel Computationally Designed Non-nucleoside Inhibitors and Their Interactions With HIV-1 Reverse Transcriptase
K. Frey, N. Bertoletti, A. Chan, J. Ippolito +4 more
2022Frontiers in Molecular Biosciences13 citations Open access
Semantic Scholar
Computationally-Guided Optimization of Small-Molecule Inhibitors of the Aurora A Kinase – TPX2 Protein-Protein Interaction
Daniel J. Cole, M. Janecek, J. Stokes, M. Rossmann +7 more
2017Chemical Communications13 citations Open access
Semantic Scholar
Performance of Protein-Ligand Force Fields for the Flavodoxin - Flavin Mononucleotide System
M. Robertson, J. Tirado-Rives, W. L. Jorgensen
2016Journal of Physical Chemistry Letters13 citations Open access
Semantic Scholar
Computation of Absolute Binding Free Energies for Noncovalent Inhibitors with SARS-CoV-2 Main Protease
M. Ghahremanpour, Anastasia Saar, J. Tirado-Rives, W. L. Jorgensen
2023Journal of Chemical Information and Modeling11 citations
Semantic Scholar
Long‐acting and extended‐release implant and nanoformulations with a synergistic antiretroviral two‐drug combination controls HIV‐1 infection in a humanized mouse model
J. Beloor, S. Kudalkar, Gina Buzzelli, Fan Yang +7 more
2021Bioengineering & Translational Medicine11 citations Open access
Semantic Scholar
Indoloxytriazines as binding molecules for the JAK2 JH2 pseudokinase domain and its V617F variant
Ana S. Newton, M. Liosi, S. Henry, L. Deiana +5 more
2021Tetrahedron Letters11 citations Open access
Semantic Scholar
Hydration Properties and Solvent Effects for All-Atom Solutes in Polarizable Coarse-Grained Water
X. Yan, J. Tirado-Rives, W. L. Jorgensen
2016Journal of Physical Chemistry B11 citations Open access
Semantic Scholar
Novel Allosteric Covalent Inhibitors of Bifunctional Cryptosporidium hominis TS-DHFR from Parasitic Protozoa Identified by Virtual Screening
V. Ruiz, D. Czyzyk, M. Valhondo, W. L. Jorgensen +1 more
2019Bioorganic & Medicinal Chemistry Letters10 citations Open access
Semantic Scholar
Adding a Hydrogen Bond May Not Help: Naphthyridinone vs Quinoline Inhibitors of Macrophage Migration Inhibitory Factor.
Thomas K Dawson, P. Dziedzic, M. Robertson, J. A. Cisneros +4 more
2017ACS Medicinal Chemistry Letters10 citations Open access
Semantic Scholar
Conversion of a False Virtual Screen Hit into Selective JAK2 JH2 Domain Binders Using Convergent Design Strategies.
S. Henry, M. Liosi, J. Ippolito, Kara J. Cutrona +4 more
2022ACS Medicinal Chemistry Letters9 citations Open access
Semantic Scholar

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