Biophysical Interactions and Dynamics of Proteins

Jorgensen, William L.

Abstract

Funding Agency

• Agency: National Institute of Health (NIH)
• Institute: National Institute of General Medical Sciences (NIGMS)
• Type: Research Project (R01)
• Project #: 5R01GM032136-14
• Application #: 2176459
• Study Section: Molecular and Cellular Biophysics Study Section (BBCA)
• Project Start: 1990-07-01
• Project End: 1999-06-30
• Budget Start: 1996-07-01
• Budget End: 1997-06-30
• Support Year: 14
• Fiscal Year: 1996

Institution

• Name: Yale University
• Department: Chemistry
• Type: Schools of Arts and Sciences
• DUNS #: 082359691
• City: New Haven
• State: CT
• Country: United States
• Zip Code: 06520

Publications

Trivedi-Parmar, Vinay; Jorgensen, William L (2018) Advances and Insights for Small Molecule Inhibition of Macrophage Migration Inhibitory Factor. J Med Chem 61:8104-8119

Trivedi-Parmar, Vinay; Robertson, Michael J; Cisneros, José A et al. (2018) Optimization of Pyrazoles as Phenol Surrogates to Yield Potent Inhibitors of Macrophage Migration Inhibitory Factor. ChemMedChem 13:1092-1097

Cabeza de Vaca, Israel; Qian, Yue; Vilseck, Jonah Z et al. (2018) Enhanced Monte Carlo Methods for Modeling Proteins Including Computation of Absolute Free Energies of Binding. J Chem Theory Comput 14:3279-3288

Dodda, Leela S; Tirado-Rives, Julian; Jorgensen, William L (2018) Unbinding Dynamics of Non-Nucleoside Inhibitors from HIV-1 Reverse Transcriptase. J Phys Chem B :

Dawson, Thomas K; Dziedzic, Pawel; Robertson, Michael J et al. (2017) Adding a Hydrogen Bond May Not Help: Naphthyridinone vs Quinoline Inhibitors of Macrophage Migration Inhibitory Factor. ACS Med Chem Lett 8:1287-1291

Chan, Albert H; Lee, Won-Gil; Spasov, Krasimir A et al. (2017) Covalent inhibitors for eradication of drug-resistant HIV-1 reverse transcriptase: From design to protein crystallography. Proc Natl Acad Sci U S A 114:9725-9730

Dodda, Leela S; Vilseck, Jonah Z; Tirado-Rives, Julian et al. (2017) 1.14*CM1A-LBCC: Localized Bond-Charge Corrected CM1A Charges for Condensed-Phase Simulations. J Phys Chem B 121:3864-3870

Robertson, Michael J; Tirado-Rives, Julian; Jorgensen, William L (2017) Improved Treatment of Nucleosides and Nucleotides in the OPLS-AA Force Field. Chem Phys Lett 683:276-280

Yan, Xin Cindy; Robertson, Michael J; Tirado-Rives, Julian et al. (2017) Improved Description of Sulfur Charge Anisotropy in OPLS Force Fields: Model Development and Parameterization. J Phys Chem B 121:6626-6636

Dodda, Leela S; Cabeza de Vaca, Israel; Tirado-Rives, Julian et al. (2017) LigParGen web server: an automatic OPLS-AA parameter generator for organic ligands. Nucleic Acids Res 45:W331-W336