Mechanistic Modeling of Lys745 Sulfonylation in EGFR C797S Reveals Chemical Determinants for Inhibitor Activity and Discriminates Reversible from Irreversible Agents
Arafet, Kemel, Scalvini, Laura, Galvani, Francesca, Martí, Sergio, Moliner, Vicent, Mor, Marco, Lodola, Alessio
Published in Journal of chemical information and modeling (27.02.2023)
Published in Journal of chemical information and modeling (27.02.2023)
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Journal Article
Unrevealing the Proteolytic Activity of RgpB Gingipain from Computational Simulations
Movilla, Santiago, Martí, Sergio, Roca, Maite, Moliner, Vicent
Published in Journal of chemical information and modeling (27.09.2021)
Published in Journal of chemical information and modeling (27.09.2021)
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Journal Article
A QM/MM study on the origin of retro-aldolase activity of a catalytic antibody
De Raffele, Daria, Martí, Sergio, Moliner, Vicent
Published in Chemical communications (Cambridge, England) (27.05.2021)
Published in Chemical communications (Cambridge, England) (27.05.2021)
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Journal Article
Computational study of the mechanism of a polyurethane esterase A (PueA) from Pseudomonas chlororaphis
Świderek, Katarzyna, Martí, Sergio, Arafet, Kemel, Moliner, Vicent
Published in Faraday discussions (11.09.2024)
Published in Faraday discussions (11.09.2024)
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Journal Article
Increased Dynamic Effects in a Catalytically Compromised Variant of Escherichia coli Dihydrofolate Reductase
Ruiz-Pernia, J. Javier, Luk, Louis Y. P, García-Meseguer, Rafael, Martí, Sergio, Loveridge, E. Joel, Tuñón, Iñaki, Moliner, Vicent, Allemann, Rudolf K
Published in Journal of the American Chemical Society (11.12.2013)
Published in Journal of the American Chemical Society (11.12.2013)
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Journal Article
Joint Use of Bonding Evolution Theory and QM/MM Hybrid Method for Understanding the Hydrogen Abstraction Mechanism via Cytochrome P450 Aromatase
Viciano, Ignacio, González-Navarrete, Patricio, Andrés, Juan, Martí, Sergio
Published in Journal of chemical theory and computation (14.04.2015)
Published in Journal of chemical theory and computation (14.04.2015)
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