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Jorgensen, William L.
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1

Enthalpies and entropies of hydration from Monte Carlo simu..:

Jorgensen, William L.
Physical Chemistry Chemical Physics.  26 (2024)  10 - p. 8141-8147 , 2024
Link: https://doi.org/10.1039/..
 
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2

Proof-of-concept studies with a computationally designed Mp..:

Papini, Christina ; Ullah, Irfan ; Ranjan, Amalendu P....
Proceedings of the National Academy of Sciences.  121 (2024)  17 - p. , 2024
Link: https://doi.org/10.1073/..
 
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3

Progress on the Pharmacological Targeting of Janus Pseudoki..:

Henry, Sean P. ; Jorgensen, William L.
Journal of Medicinal Chemistry.  66 (2023)  16 - p. 10959-10990 , 2023
Link: https://doi.org/10.1021/..
 
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4

Ensemble Geometric Deep Learning of Aqueous Solubility:

Ghahremanpour, Mohammad M. ; Saar, Anastasia ; Tirado-Rives, Julian.
Journal of Chemical Information and Modeling.  63 (2023)  23 - p. 7338-7349 , 2023
Link: https://doi.org/10.1021/..
 
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5

Assessing Metadynamics and Docking for Absolute Binding Fre..:

Saar, Anastasia ; Ghahremanpour, Mohammad M. ; Tirado-Rives, Julian.
Journal of Chemical Information and Modeling.  63 (2023)  22 - p. 7210-7218 , 2023
Link: https://doi.org/10.1021/..
 
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6

Covalent and noncovalent strategies for targeting Lys102 in..:

Prucha, Giavana R. ; Henry, Sean ; Hollander, Klarissa...
European Journal of Medicinal Chemistry.  262 (2023)  - p. 115894 , 2023
Link: https://doi.org/10.1016/..
 
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7

Exploring novel HIV‐1 reverse transcriptase inhibitors with..:

Hollander, Klarissa ; Chan, Albert H. ; Frey, Kathleen M....
Protein Science.  32 (2023)  12 - p. , 2023
Link: https://doi.org/10.1002/..
 
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8

Design, synthesis, and biological testing of biphenylmethyl..:

Carter, Zachary J. ; Hollander, Klarissa ; Spasov, Krasimir A...
Bioorganic & Medicinal Chemistry Letters.  84 (2023)  - p. 129216 , 2023
Link: https://doi.org/10.1016/..
 
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9

A High-Throughput, High-Containment Human Primary Epithelia..:

Fisher, Christine R. ; Mba Medie, Felix ; Luu, Rebeccah J....
Cells.  12 (2023)  22 - p. 2639 , 2023
Link: https://doi.org/10.3390/..
 
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10

Computation of Absolute Binding Free Energies for Noncovale..:

Ghahremanpour, Mohammad M. ; Saar, Anastasia ; Tirado-Rives, Julian.
Journal of Chemical Information and Modeling.  63 (2023)  16 - p. 5309-5318 , 2023
Link: https://doi.org/10.1021/..
 
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11

OPLS/2020 Force Field for Unsaturated Hydrocarbons, Alcohol..:

Jorgensen, William L. ; Ghahremanpour, Mohammad M. ; Saar, Anastasia.
The Journal of Physical Chemistry B.  128 (2023)  1 - p. 250-262 , 2023
Link: https://doi.org/10.1021/..
 
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12

Putative Synthetic Cannabinoids MEPIRAPIM, 5F-BEPIRAPIM (NN..:

Kevin, Richard C. ; Mirlohi, Somayeh ; Manning, Jamie J....
ACS Chemical Neuroscience.  13 (2022)  9 - p. 1395-1409 , 2022
Link: https://doi.org/10.1021/..
 
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13

Insights on JAK2 Modulation by Potent, Selective, and Cell-..:

Liosi, Maria-Elena ; Ippolito, Joseph A. ; Henry, Sean P....
Journal of Medicinal Chemistry.  65 (2022)  12 - p. 8380-8400 , 2022
Link: https://doi.org/10.1021/..
 
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14

Covalent Modification of the JH2 Domain of Janus Kinase 2:

Henry, Sean P. ; Liosi, Maria-Elena ; Ippolito, Joseph A....
ACS Medicinal Chemistry Letters.  13 (2022)  11 - p. 1819-1826 , 2022
Link: https://doi.org/10.1021/..
 
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15

Structural Studies and Structure Activity Relationships for..:

Frey, Kathleen M. ; Bertoletti, Nicole ; Chan, Albert H....
Frontiers in Molecular Biosciences.  9 (2022)  - p. , 2022
Link: https://doi.org/10.3389/..
 
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