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Duca, José S.
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1

Reactivities of acrylamide warheads toward cysteine targets..:

Danilack, Aaron D. ; Dickson, Callum J. ; Soylu, Cihan...
Journal of Computer-Aided Molecular Design.  38 (2024)  1 - p. , 2024
Link: https://doi.org/10.1007/..
 
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2

Martini 3 Force Field Parameters for Protein Lipidation Pos..:

Koukos, Panagiotis I. ; Dehghani-Ghahnaviyeh, Sepehr ; Velez-Vega, Camilo...
Journal of Chemical Theory and Computation.  , 2023
Link: https://doi.org/10.1021/..
 
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3

Membrane Composition and Raf[CRD]-Membrane Attachment Are D..:

Andreadelis, Ioannis ; Kiriakidi, Sofia ; Lamprakis, Christos...
The Journal of Physical Chemistry B.  126 (2022)  7 - p. 1504-1519 , 2022
Link: https://doi.org/10.1021/..
 
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4

Inhibitor binding influences the protonation states of hist..:

Pavlova, Anna ; Lynch, Diane L. ; Daidone, Isabella...
Chemical Science.  12 (2021)  4 - p. 1513-1527 , 2021
Link: https://doi.org/10.1039/..
 
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5

Evaluating the Efficiency of the Martini Force Field to Stu..:

Lamprakis, Christos ; Andreadelis, Ioannis ; Manchester, John...
Journal of Chemical Theory and Computation.  17 (2021)  5 - p. 3088-3102 , 2021
Link: https://doi.org/10.1021/..
 
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6

Relative Binding Free-Energy Calculations at Lipid-Exposed ..:

Dickson, Callum J ; Hornak, Viktor ; Duca, Jose S
Journal of Chemical Information and Modeling.  61 (2021)  12 - p. 5923-5930 , 2021
Link: https://doi.org/10.1021/..
 
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7

Hidden bias in the DUD-E dataset leads to misleading perfor..:

Chen, Lieyang ; Cruz, Anthony ; Ramsey, Steven...
PLOS ONE.  14 (2019)  8 - p. e0220113 , 2019
Link: https://doi.org/10.1371/..
 
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8

Revealing Molecular Determinants of hERG Blocker and Activa..:

Dickson, Callum J. ; Velez-Vega, Camilo ; Duca, Jose S.
Journal of Chemical Information and Modeling.  60 (2019)  1 - p. 192-203 , 2019
Link: https://doi.org/10.1021/..
 
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9

Using Membrane Partitioning Simulations To Predict Permeabi..:

Dickson, Callum J. ; Hornak, Viktor ; Bednarczyk, Dallas.
Journal of Chemical Information and Modeling.  59 (2018)  1 - p. 236-244 , 2018
Link: https://doi.org/10.1021/..
 
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10

Collaborating to improve the use of free-energy and other q..:

Sherborne, Bradley ; Shanmugasundaram, Veerabahu ; Cheng, Alan C....
Journal of Computer-Aided Molecular Design.  30 (2016)  12 - p. 1139-1141 , 2016
Link: https://doi.org/10.1007/..
 
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11

Uncoupling the Structure–Activity Relationships of β2 Adren..:

Dickson, Callum J. ; Hornak, Viktor ; Velez-Vega, Camilo...
Journal of Medicinal Chemistry.  59 (2016)  12 - p. 5780-5789 , 2016
Link: https://doi.org/10.1021/..
 
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12

Structure–Kinetic Relationships of Passive Membrane Permeat..:

Dickson, Callum J. ; Hornak, Viktor ; Pearlstein, Robert A..
Journal of the American Chemical Society.  139 (2016)  1 - p. 442-452 , 2016
Link: https://doi.org/10.1021/..
 
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13

Estimation of Solvation Entropy and Enthalpy via Analysis o..:

Velez-Vega, Camilo ; McKay, Daniel J. J. ; Kurtzman, Tom...
Journal of Chemical Theory and Computation.  11 (2015)  11 - p. 5090-5102 , 2015
Link: https://doi.org/10.1021/..
 
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14

Time-Averaged Distributions of Solute and Solvent Motions: ..:

Velez-Vega, Camilo ; McKay, Daniel J. J. ; Aravamuthan, Vibhas..
Journal of Chemical Information and Modeling.  54 (2014)  12 - p. 3344-3361 , 2014
Link: https://doi.org/10.1021/..
 
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15

Modulating the interaction between CDK2 and cyclin A with a..:

Deng, Yongqi ; Shipps Jr., Gerald W. ; Zhao, Lianyun...
Bioorganic & Medicinal Chemistry Letters.  24 (2014)  1 - p. 199-203 , 2014
Link: https://doi.org/10.1016/..
 
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