WilliamJorgensenDO

PubMed

• 2 citations
  Understanding the structural basis of species selective, stereospecific inhibition for Cryptosporidium and human thymidylate synthase.
  Daniel J. Czyzyk, M. Valhondo, William L. Jorgensen, Karen S. Anderson> ;FEBS Letters. 2019 Aug 1
• 14 citations
  Structural and pharmacological evaluation of a novel non-nucleoside reverse transcriptase inhibitor as a promising long acting nanoformulation for treating HIV.
  Shalley N. Kudalkar, Irfan Ullah, Nicole Bertoletti, Hanna K. Mandl, José A. Cisneros, Jagadish Beloor, Albert H. Chan, Elias Quijano, William Mark Saltzman, William L...> ;Antiviral Research. 2019 Jul 1
• 5 citations
  Novel allosteric covalent inhibitors of bifunctional Cryptosporidium hominis TS-DHFR from parasitic protozoa identified by virtual screening
  Victor G. Ruiz, Daniel J. Czyzyk, M. Valhondo, William L. Jorgensen, Karen S. Anderson> ;Bioorganic & Medicinal Chemistry Letters. 2019 Jun 1
• 25 citations
  Molecular Dynamics Simulations of a Conformationally Mobile Peptide-Based Catalyst for Atroposelective Bromination
  Xin Cindy Yan, Anthony J. Metrano, Michael J. Robertson, Nadia C. Abascal, Julian Tirado-Rives, Scott J. Miller, William L. Jorgensen> ;ACS Catalysis. 2018 Sep 13
• 28 citations
  From in silico hit to long-acting late-stage preclinical candidate to combat HIV-1 infection.
  Shalley N. Kudalkar, Jagadish Beloor, Elias Quijano, Krasimir A. Spasov, Won-Gil Lee, José A. Cisneros, W. Mark Saltzman, Priti Kumar, William L. Jorgensen, Karen S. A...> ;Proceedings of the National Academy of Sciences of the United States of America. 2018 Jan 23
• 5 citations
  Adding a Hydrogen Bond May Not Help: Naphthyridinone vs Quinoline Inhibitors of Macrophage Migration Inhibitory Factor.
  Thomas K. Dawson, Pawel Dziedzic, Michael J. Robertson, José A. Cisneros, S.G. Krimmer, Ana S. Newton, Julian Tirado-Rives, William L. Jorgensen> ;ACS Medicinal Chemistry Letters. 2017 Nov 14
• 9 citations
  Improved Treatment of Nucleosides and Nucleotides in the OPLS-AA Force Field.
  Michael J. Robertson, Julian Tirado-Rives, William L. Jorgensen> ;Chemical Physics Letters. 2017 Sep 1
• 32 citations
  Covalent inhibitors for eradication of drug-resistant HIV-1 reverse transcriptase: From design to protein crystallography
  Albert H. Chan, Won-Gil Lee, Krasimir A. Spasov, José A. Cisneros, Shalley N. Kudalkar, Zaritza O. Petrova, Amanda B. Buckingham, Karen S. Anderson, William L. Jorgensen> ;Proceedings of the National Academy of Sciences of the United States of America. 2017 Sep 5
• 13 citations
  Design, Conformation, and Crystallography of 2-Naphthyl Phenyl Ethers as Potent Anti-HIV Agents
  Won-Gil Lee, Albert H. Chan, Krasimir A. Spasov, Karen S. Anderson, William L. Jorgensen> ;ACS Medicinal Chemistry Letters. 2016 Nov 1
• 44 citations
  Computer-aided discovery of anti-HIV agents.
  William L. Jorgensen> ;Bioorganic & Medicinal Chemistry. 2016 Oct 15
• 11 citations
  Performance of Protein-Ligand Force Fields for the Flavodoxin-Flavin Mononucleotide System.
  Michael J. Robertson, Julian Tirado-Rives, William L. Jorgensen> ;The Journal of Physical Chemistry Letters. 2016 Jul 26
• 26 citations
  A Fluorescence Polarization Assay for Binding to Macrophage Migration Inhibitory Factor and Crystal Structures for Complexes of Two Potent Inhibitors.
  José A. Cisneros, Michael J. Robertson, M. Valhondo, William L. Jorgensen> ;Journal of the American Chemical Society. 2016 Jun 28
• 21 citations
  Irregularities in enzyme assays: The case of macrophage migration inhibitory factor.
  José A. Cisneros, Michael J. Robertson, M. Valhondo, William L. Jorgensen> ;Bioorganic & Medicinal Chemistry Letters. 2016 Jun 15
• 4 citations
  The Formation of Seven-Membered Heterocycles under Mild Pictet-Spengler Conditions: A Route to Pyrazolo[3,4]benzodiazepines.
  Timothy A. Katte, Tristan A. Reekie, William T. Jorgensen, Michael Kassiou> ;The Journal of Organic Chemistry. 2016 May 13
• 83 citations
  Biomolecular Force Field Parameterization via Atoms-in-Molecule Electron Density Partitioning
  Daniel J. Cole, Jonah Z. Vilseck, Julian Tirado-Rives, Mike C. Payne, William L. Jorgensen> ;Journal of Chemical Theory and Computation. 2016 Apr 21
• 9 citations
  Hydration Properties and Solvent Effects for All-Atom Solutes in Polarizable Coarse-Grained Water.
  Xin Cindy Yan, Julian Tirado-Rives, William L. Jorgensen> ;The Journal of Physical Chemistry. B. 2016 Mar 1
• 1768 citations
  OPLS3: A Force Field Providing Broad Coverage of Drug-like Small Molecules and Proteins
  Edward Harder, Wolfgang Damm, Jon R. Maple, Chuanjie Wu, Mark Reboul, Jin Yu Xiang, Lingle Wang, Dmitry Lupyan, Markus K. Dahlgren, Jennifer L. Knight, Joseph W. Kaus,...> ;Journal of Chemical Theory and Computation. 2016 Jan 12
• 15 citations
  Discovery and crystallography of bicyclic arylaminoazines as potent inhibitors of HIV-1 reverse transcriptase.
  Won-Gil Lee, Kathleen M. Frey, Ricardo Gallardo-Macias, Krasimir A. Spasov, Albert H. Chan, Karen S. Anderson, William L. Jorgensen> ;Bioorganic & Medicinal Chemistry Letters. 2015 Nov 1
• 9 citations
  Application of a BOSS—Gaussian interface for QM/MM simulations of Henry and methyl transfer reactions
  Jonah Z. Vilseck, Jakub Kostal, Julian Tirado-Rives, William L. Jorgensen> ;Journal of Computational Chemistry. 2015 Oct 15
• 18 citations
  Potent Inhibitors Active against HIV Reverse Transcriptase with K101P, a Mutation Conferring Rilpivirine Resistance.
  William T. Gray, Kathleen M. Frey, Sarah B. Laskey, Andrea C. Mislak, Krasimir A. Spasov, Won-Gil Lee, Mariela Bollini, Robert F. Siliciano, William L. Jorgensen, Kare...> ;ACS Medicinal Chemistry Letters. 2015 Sep 10
• 33 citations
  Evaluation of CM5 Charges for Nonaqueous Condensed-Phase Modeling.
  Leela S. Dodda, Jonah Z. Vilseck, Kara J. Cutrona, William L. Jorgensen> ;Journal of Chemical Theory and Computation. 2015 Aug 27
• 413 citations
  Improved Peptide and Protein Torsional Energetics with the OPLS-AA Force Field
  Michael J. Robertson, Julian Tirado-Rives, William L. Jorgensen> ;Journal of Chemical Theory and Computation. 2015 Jun 12
• 10 citations
  A nanotherapy strategy significantly enhances anticryptosporidial activity of an inhibitor of bifunctional thymidylate synthase-dihydrofolate reductase from Cryptospor...
  Anindita Mukerjee, Pinar Iyidogan, Alejandro Castellanos-Gonzalez, José A. Cisneros, Daniel J. Czyzyk, Amalendu Prakash Ranjan, William L. Jorgensen, A. Clinton White,...> ;Bioorganic & Medicinal Chemistry Letters. 2015 May 15
• 21 citations
  Macrophage Migration Inhibitory Factor Is Detrimental in Pneumococcal Pneumonia and a Target for Therapeutic Immunomodulation
  Jeffrey N. Weiser, Aoife M. Roche, Christopher B. Hergott, Meredith I. LaRose, Tarah M. Connolly, William L. Jorgensen, Lin Leng, Richard Bucala, Rituparna Das> ;The Journal of Infectious Diseases. 2015 May 5
• 31 citations
  Endothelial CD74 mediates macrophage migration inhibitory factor protection in hyperoxic lung injury
  Maor Sauler, Yi Zhang, Jin-Na Min, Lin Leng, Peiying Shan, Scott C. Roberts, William L. Jorgensen, Richard Bucala, Patty J. Lee> ;FASEB Journal. 2015 May 1
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