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Semelak, Jonathan A.
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1

Assessment of Embedding Schemes in a Hybrid Machine Learnin..:

Grassano, Juan S. ; Pickering, Ignacio ; Roitberg, Adrian E....
Journal of Chemical Information and Modeling.  64 (2024)  10 - p. 4047-4058 , 2024
Link: https://doi.org/10.1021/..
 
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2

Catalytic Mechanism of Mycobacterium tuberculosis Methionin..:

Sastre, Santiago ; Manta, Bruno ; Semelak, Jonathan A....
Biochemistry.  , 2024
Link: https://doi.org/10.1021/..
 
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3

Autocatalytic Mechanism in the Anaerobic Reduction of Metmy..:

Palermo, Juan Cruz ; Carllinni Colombo, Melisa ; Semelak, Jonathan A....
Inorganic Chemistry.  62 (2023)  29 - p. 11304-11317 , 2023
Link: https://doi.org/10.1021/..
 
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4

The carbonyl-lock mechanism underlying non-aromatic fluores..:

Mirón, Gonzalo Díaz ; Semelak, Jonathan A. ; Grisanti, Luca...
Nature Communications.  14 (2023)  1 - p. , 2023
Link: https://doi.org/10.1038/..
 
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5

Disulfides form persulfides at alkaline pH leading to poten..:

Benchoam, Dayana ; Cuevasanta, Ernesto ; Semelak, Jonathan A....
Free Radical Biology and Medicine.  207 (2023)  - p. 63-71 , 2023
Link: https://doi.org/10.1016/..
 
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6

Minimum Free Energy Pathways of Reactive Processes with Nud..:

Semelak, Jonathan A. ; Zeida, Ari ; Foglia, Nicolás O..
Journal of Chemical Theory and Computation.  , 2023
Link: https://doi.org/10.1021/..
 
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7

Biochemical, structural and mechanistic characterization of..:

Sastre, Santiago ; Manta, Bruno ; Semelak, Jonathan A....
Free Radical Biology and Medicine.  208 (2023)  - p. S138-S139 , 2023
Link: https://doi.org/10.1016/..
 
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8

Possible molecular basis of the biochemical effects of cyst..:

Cuevasanta, Ernesto ; Benchoam, Dayana ; Semelak, Jonathan A....
Frontiers in Molecular Biosciences.  9 (2022)  - p. , 2022
Link: https://doi.org/10.3389/..
 
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9

Acidity and Nucleophilicity of Persulfides:

Benchoam, Dayana ; Cuevasanta, Ernesto ; Semelak, Jonathan A....
Free Radical Biology and Medicine.  159 (2020)  - p. S18-S19 , 2020
Link: https://doi.org/10.1016/..
 
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10

Acidity and nucleophilic reactivity of glutathione persulfi..:

Benchoam, Dayana ; Semelak, Jonathan A. ; Cuevasanta, Ernesto...
Journal of Biological Chemistry.  295 (2020)  46 - p. 15466-15481 , 2020
Link: https://doi.org/10.1074/..
 
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11

Chemical Reactivity and Spectroscopy Explored From QM/MM Mo..:

Marcolongo, Juan P. ; Zeida, Ari ; Semelak, Jonathan A....
Frontiers in Chemistry.  6 (2018)  - p. , 2018
Link: https://doi.org/10.3389/..
 
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12

Theoretical investigation of the mechanism of nitroxyl deco..:

Bringas, Mauro ; Semelak, Jonathan ; Zeida, Ari.
Journal of Inorganic Biochemistry.  162 (2016)  - p. 102-108 , 2016
Link: https://doi.org/10.1016/..
 
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13

A unique mode of coenzyme A binding to the nucleotide bindi..:

Tossounian, Maria-Armineh ; Hristov, Stefan Denchev ; Semelak, Jonathan Alexis...
Free Radical Biology and Medicine.  218 (2024)  - p. 40 , 2024
Link: https://doi.org/10.1016/..
 
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14

A Unique Mode of Coenzyme A Binding to the Nucleotide Bindi..:

Tossounian, Maria-Armineh ; Hristov, Stefan Denchev ; Semelak, Jonathan Alexis...
International Journal of Molecular Sciences.  24 (2023)  11 - p. 9359 , 2023
Link: https://doi.org/10.3390/..
 
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15

Profiling the Site of Protein CoAlation and Coenzyme A Stab..:

Tossounian, Maria-Armineh ; Baczynska, Maria ; Dalton, William...
Antioxidants.  11 (2022)  7 - p. 1362 , 2022
Link: https://doi.org/10.3390/..
 
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