QMCube (QM3): An all‐purpose suite for multiscale QM/MM calculations von Marti, Sergio

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Unrevealing the Proteolytic Activity of RgpB Gingipain from Computational Simulations von Movilla, Santiago, Martí, Sergio, Roca, Maite, Moliner, Vicent

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QM/MM Theoretical Studies of a de Novo Retro-Aldolase Design von De Raffele, Daria, Martí, Sergio, Moliner, Vicent

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Theoretical Study of the Mechanism of Exemestane Hydroxylation Catalyzed by Human Aromatase Enzyme von Viciano, Ignacio, Martí, Sergio

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A QM/MM study on the origin of retro-aldolase activity of a catalytic antibody von De Raffele, Daria, Martí, Sergio, Moliner, Vicent

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Impact of Warhead Modulations on the Covalent Inhibition of SARS-CoV-2 M pro Explored by QM/MM Simulations von Martí, Sergio, Arafet, Kemel, Lodola, Alessio, Mulholland, Adrian J, Świderek, Katarzyna, Moliner, Vicent

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Temperature Dependence of the Kinetic Isotope Effects in Thymidylate Synthase. A Theoretical Study von Kanaan, Natalia, Ferrer, Silvia, Martí, Sergio, Garcia-Viloca, Mireia, Kohen, Amnon, Moliner, Vicent

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Theoretical Study of Primary Reaction of Pseudozyma antarctica Lipase B as the Starting Point To Understand Its Promiscuity von Świderek, Katarzyna, Martí, Sergio, Moliner, Vicent

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Protein Conformational Landscapes and Catalysis. Influence of Active Site Conformations in the Reaction Catalyzed by L‑Lactate Dehydrogenase von Świderek, Katarzyna, Tuñón, Iñaki, Martí, Sergio, Moliner, Vicent

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Increased Dynamic Effects in a Catalytically Compromised Variant of Escherichia coli Dihydrofolate Reductase von Ruiz-Pernia, J. Javier, Luk, Louis Y. P, García-Meseguer, Rafael, Martí, Sergio, Loveridge, E. Joel, Tuñón, Iñaki, Moliner, Vicent, Allemann, Rudolf K

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Studying the role of protein dynamics in an SN2 enzyme reaction using free-energy surfaces and solvent coordinates von García-Meseguer, Rafael, Martí, Sergio, Ruiz-Pernía, J. Javier, Moliner, Vicent, Tuñón, Iñaki

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Theoretical Studies on Mechanism of Inactivation of Kanamycin A by 4'-O-Nucleotidyltransferase von Martí, Sergio, Bastida, Agatha, Świderek, Katarzyna

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Peptidyl nitroalkene inhibitors of main protease rationalized by computational and crystallographic investigations as antivirals against SARS-CoV-2 von Medrano, Francisco J., de la Hoz-Rodríguez, Sergio, Martí, Sergio, Arafet, Kemel, Schirmeister, Tanja, Hammerschmidt, Stefan J., Müller, Christin, González-Martínez, Águeda, Santillana, Elena, Ziebuhr, John, Romero, Antonio, Zimmer, Collin, Weldert, Annabelle, Zimmermann, Robert, Lodola, Alessio, Świderek, Katarzyna, Moliner, Vicent, González, Florenci V.

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QM/MM Study of Thymidylate Synthase: Enzymatic Motions and the Temperature Dependence of the Rate Limiting Step von Kanaan, Natalia, Martí, Sergio, Moliner, Vicent, Kohen, Amnon

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Theoretical studies of HIV-1 reverse transcriptase inhibition von widerek, Katarzyna, Martí, Sergio, Moliner, Vicent

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Application of Grote−Hynes Theory to the Reaction Catalyzed by Thymidylate Synthase von Kanaan, Natalia, Roca, Maite, Tuñón, Iñaki, Martí, Sergio, Moliner, Vicent

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Theoretical Modeling of the Reaction Mechanism of Phosphate Monoester Hydrolysis in Alkaline Phosphatase von López-Canut, Violeta, Martí, Sergio, Bertrán, Juan, Moliner, Vicente, Tuñón, Iñaki

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Multipoint molecular recognition within a calix[6]arene funnel complex von Coquière, David, de la Lande, Aurélien, Martí, Sergio, Parisel, Olivier, Prangé, Thierry, Reinaud, Olivia

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Mechanism and Plasticity of Isochorismate Pyruvate Lyase: A Computational Study von Martí, Sergio, Andrés, Juan, Moliner, Vicent, Silla, Estanislao, Tuñón, Iñaki, Bertrán, Juan

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Computational design of biological catalysts von Martí, Sergio, Andrés, Juan, Moliner, Vicent, Silla, Estanislao, Tuñón, Iñaki, Bertrán, Juan

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