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Martí, Sergio
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1

Peptidyl nitroalkene inhibitors of main protease rationaliz..:

Medrano, Francisco J. ; de la Hoz-Rodríguez, Sergio ; Martí, Sergio...
Communications Chemistry.  7 (2024)  1 - p. , 2024
Link: https://doi.org/10.1038/..
 
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2

Computational study of the mechanism of a polyurethane este..:

Świderek, Katarzyna ; Martí, Sergio ; Arafet, Kemel.
Faraday Discussions.  , 2024
Link: https://doi.org/10.1039/..
 
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3

Mechanistic Modeling of Lys745 Sulfonylation in EGFR C797S ..:

Arafet, Kemel ; Scalvini, Laura ; Galvani, Francesca...
Journal of Chemical Information and Modeling.  63 (2023)  4 - p. 1301-1312 , 2023
Link: https://doi.org/10.1021/..
 
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4

Computational Study of the Inhibition of RgpB Gingipain, a ..:

Movilla, Santiago ; Martí, Sergio ; Roca, Maite.
Journal of Chemical Information and Modeling.  63 (2023)  3 - p. 950-958 , 2023
Link: https://doi.org/10.1021/..
 
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5

Impact of Warhead Modulations on the Covalent Inhibition of..:

Martí, Sergio ; Arafet, Kemel ; Lodola, Alessio...
ACS Catalysis.  12 (2021)  1 - p. 698-708 , 2021
Link: https://doi.org/10.1021/..
 
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6

Unrevealing the Proteolytic Activity of RgpB Gingipain from..:

Movilla, Santiago ; Martí, Sergio ; Roca, Maite.
Journal of Chemical Information and Modeling.  61 (2021)  9 - p. 4582-4593 , 2021
Link: https://doi.org/10.1021/..
 
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7

A QM/MM study on the origin of retro-aldolase activity of a..:

De Raffele, Daria ; Martí, Sergio ; Moliner, Vicent
Chemical Communications.  57 (2021)  43 - p. 5306-5309 , 2021
Link: https://doi.org/10.1039/..
 
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8

Assessment of thePETaseconformational changes induced by po..:

da Costa, Clauber Henrique Souza ; dos Santos, Alberto M. ; Alves, Cláudio Nahum...
Proteins: Structure, Function, and Bioinformatics.  89 (2021)  10 - p. 1340-1352 , 2021
Link: https://doi.org/10.1002/..
 
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9

QMCube (QM3): An all‐purpose suite for multiscale QM/MM cal..:

Martí, Sergio
Journal of Computational Chemistry.  42 (2020)  6 - p. 447-457 , 2020
Link: https://doi.org/10.1002/..
 
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10

Understanding the Directed Evolution of De Novo Retro-Aldol..:

De Raffele, Daria ; Martí, Sergio ; Moliner, Vicent
ACS Catalysis.  10 (2020)  14 - p. 7871-7883 , 2020
Link: https://doi.org/10.1021/..
 
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11

Are Heme-Dependent Enzymes Always Using a Redox Mechanism? ..:

Martí, Sergio ; Tuñón, Iñaki ; Moliner, Vicent.
ACS Catalysis.  10 (2020)  19 - p. 11110-11119 , 2020
Link: https://doi.org/10.1021/..
 
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12

QM/MM Theoretical Studies of a de Novo Retro-Aldolase Desig:

De Raffele, Daria ; Martí, Sergio ; Moliner, Vicent
ACS Catalysis.  9 (2019)  3 - p. 2482-2492 , 2019
Link: https://doi.org/10.1021/..
 
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13

Examination of the performance of semiempirical methods in ..:

Martí, Sergio ; Moliner, Vicent ; Świderek, Katarzyna
Theoretical Chemistry Accounts.  138 (2019)  11 - p. , 2019
Link: https://doi.org/10.1007/..
 
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14

Theoretical Studies on Mechanism of Inactivation of Kanamyc..:

Martí, Sergio ; Bastida, Agatha ; Świderek, Katarzyna
Frontiers in Chemistry.  6 (2019)  - p. , 2019
Link: https://doi.org/10.3389/..
 
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15

Molecular mechanism of the site-specific self-cleavage of t..:

Świderek, Katarzyna ; Marti, Sergio ; Tuñón, Iñaki..
Theoretical Chemistry Accounts.  136 (2017)  3 - p. , 2017
Link: https://doi.org/10.1007/..
 
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