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Gallicchio, Emilio
174  results:
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1

Enhancing Protein–Ligand Binding Affinity Predictions Using..:

Sabanés Zariquiey, Francesc ; Galvelis, Raimondas ; Gallicchio, Emilio...
Journal of Chemical Information and Modeling.  64 (2024)  5 - p. 1481-1485 , 2024
Link: https://doi.org/10.1021/..
 
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2

What to Make of Zero: Resolving the Statistical Noise from ..:

Khuttan, Sheenam ; Gallicchio, Emilio
Journal of Chemical Theory and Computation.  20 (2024)  3 - p. 1489-1501 , 2024
Link: https://doi.org/10.1021/..
 
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3

OpenMM 8: Molecular Dynamics Simulation with Machine Learni..:

Eastman, Peter ; Galvelis, Raimondas ; Peláez, Raúl P....
The Journal of Physical Chemistry B.  128 (2023)  1 - p. 109-116 , 2023
Link: https://doi.org/10.1021/..
 
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4

Mpropred: A machine learning (ML) driven Web-App for bioact..:

Ferdous, Nadim ; Reza, Mahjerin Nasrin ; Hossain, Mohammad Uzzal...
PLOS ONE.  18 (2023)  6 - p. e0287179 , 2023
Link: https://doi.org/10.1371/..
 
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5

Validation of the Alchemical Transfer Method for the Estima..:

Sabanés Zariquiey, Francesc ; Pérez, Adrià ; Majewski, Maciej..
Journal of Chemical Information and Modeling.  63 (2023)  8 - p. 2438-2444 , 2023
Link: https://doi.org/10.1021/..
 
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6

Performance and Analysis of the Alchemical Transfer Method ..:

Chen, Lieyang ; Wu, Yujie ; Wu, Chuanjie...
Journal of Chemical Information and Modeling.  64 (2023)  1 - p. 250-264 , 2023
Link: https://doi.org/10.1021/..
 
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7

Taming multiple binding poses in alchemical binding free en..:

Khuttan, Sheenam ; Azimi, Solmaz ; Wu, Joe Z....
Physical Chemistry Chemical Physics.  25 (2023)  36 - p. 24364-24376 , 2023
Link: https://doi.org/10.1039/..
 
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8

Studies on the Configurational Stability of Tropolone-Keton..:

Baucom, John-Charles ; Agyemang, Nana B. ; Trelles, Theresa..
The Journal of Organic Chemistry.  89 (2023)  1 - p. 541-552 , 2023
Link: https://doi.org/10.1021/..
 
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9

Relative Binding Free Energy Calculations for Ligands with ..:

Azimi, Solmaz ; Khuttan, Sheenam ; Wu, Joe Z...
Journal of Chemical Information and Modeling.  62 (2022)  2 - p. 309-323 , 2022
Link: https://doi.org/10.1021/..
 
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10

Limits to detecting epistasis in the fitness landscape of H..:

Biswas, Avik ; Haldane, Allan ; Levy, Ronald M..
PLOS ONE.  17 (2022)  1 - p. e0262314 , 2022
Link: https://doi.org/10.1371/..
 
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11

Developing end-point methods for absolute binding free ener..:

Wickstrom, Lauren ; Gallicchio, Emilio ; Chen, Lieyang..
Physical Chemistry Chemical Physics.  24 (2022)  10 - p. 6037-6052 , 2022
Link: https://doi.org/10.1039/..
 
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12

Application of the alchemical transfer and potential of mea..:

Azimi, Solmaz ; Wu, Joe Z. ; Khuttan, Sheenam...
Journal of Computer-Aided Molecular Design.  36 (2022)  1 - p. 63-76 , 2022
Link: https://doi.org/10.1007/..
 
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13

A novel computational strategy for defining the minimal pro..:

Grassmann, Greta ; Miotto, Mattia ; Di Rienzo, Lorenzo...
PLOS ONE.  17 (2022)  4 - p. e0266004 , 2022
Link: https://doi.org/10.1371/..
 
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14

The involvement of CYP1A2 in biodegradation of dioxins in p..:

Swigonska, Sylwia ; Molcan, Tomasz ; Nynca, Anna..
PLOS ONE.  17 (2022)  5 - p. e0267162 , 2022
Link: https://doi.org/10.1371/..
 
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15

Alchemical Transfer Approach to Absolute Binding Free Energ..:

Wu, Joe Z. ; Azimi, Solmaz ; Khuttan, Sheenam..
Journal of Chemical Theory and Computation.  17 (2021)  6 - p. 3309-3319 , 2021
Link: https://doi.org/10.1021/..
 
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