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Tirado-Rives, Julian
140  results:
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1

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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2

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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3

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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4

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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5

Refinement of the Optimized Potentials for Liquid Simulatio..:

Ghahremanpour, Mohammad M. ; Tirado-Rives, Julian ; Jorgensen, William L.
The Journal of Physical Chemistry B.  126 (2022)  31 - p. 5896-5907 , 2022
Link: https://doi.org/10.1021/..
 
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6

Potent Noncovalent Inhibitors of the Main Protease of SARS-..:

Zhang, Chun-Hui ; Stone, Elizabeth A. ; Deshmukh, Maya...
ACS Central Science.  7 (2021)  3 - p. 467-475 , 2021
Link: https://doi.org/10.1021/..
 
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7

Optimization of Triarylpyridinone Inhibitors of the Main Pr..:

Zhang, Chun-Hui ; Spasov, Krasimir A. ; Reilly, Raquel A....
ACS Medicinal Chemistry Letters.  12 (2021)  8 - p. 1325-1332 , 2021
Link: https://doi.org/10.1021/..
 
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8

Metadynamics as a Postprocessing Method for Virtual Screeni..:

Cutrona, Kara J. ; Newton, Ana S. ; Krimmer, Stefan G...
Journal of Chemical Information and Modeling.  60 (2020)  9 - p. 4403-4415 , 2020
Link: https://doi.org/10.1021/..
 
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9

Explicit Representation of Cation−π Interactions in Force F..:

Turupcu, Aysegul ; Tirado-Rives, Julian ; Jorgensen, William L.
Journal of Chemical Theory and Computation.  16 (2020)  11 - p. 7184-7194 , 2020
Link: https://doi.org/10.1021/..
 
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10

Identification of 14 Known Drugs as Inhibitors of the Main ..:

Ghahremanpour, Mohammad M. ; Tirado-Rives, Julian ; Deshmukh, Maya...
ACS Medicinal Chemistry Letters.  11 (2020)  12 - p. 2526-2533 , 2020
Link: https://doi.org/10.1021/..
 
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11

Development and Testing of the OPLS-AA/M Force Field for RN:

Robertson, Michael J. ; Qian, Yue ; Robinson, Matthew C...
Journal of Chemical Theory and Computation.  15 (2019)  4 - p. 2734-2742 , 2019
Link: https://doi.org/10.1021/..
 
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12

Absolute Free Energy of Binding Calculations for Macrophage..:

Qian, Yue ; Cabeza de Vaca, Israel ; Vilseck, Jonah Z....
The Journal of Physical Chemistry B.  123 (2019)  41 - p. 8675-8685 , 2019
Link: https://doi.org/10.1021/..
 
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13

Robust Free Energy Perturbation Protocols for Creating Mole..:

Cabeza de Vaca, Israel ; Zarzuela, Ricardo ; Tirado-Rives, Julian.
Journal of Chemical Theory and Computation.  15 (2019)  7 - p. 3941-3948 , 2019
Link: https://doi.org/10.1021/..
 
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14

QM/MM Calculations for the Cl– + CH3Cl SN2 Reaction in Wate..:

Tirado-Rives, Julian ; Jorgensen, William L.
The Journal of Physical Chemistry A.  123 (2019)  27 - p. 5713-5717 , 2019
Link: https://doi.org/10.1021/..
 
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15

Unbinding Dynamics of Non-Nucleoside Inhibitors from HIV-1 ..:

Dodda, Leela S. ; Tirado-Rives, Julian ; Jorgensen, William L.
The Journal of Physical Chemistry B.  123 (2018)  8 - p. 1741-1748 , 2018
Link: https://doi.org/10.1021/..
 
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