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Journal of the American Chemical Society|April 12, 2011
Temperature dependence of the kinetic isotope effects in thymidylate synthase. A theoretical studyNatalia Kanaan, Silvia Ferrer, Sergio Martí, et al.
ACS Catalysis|May 14, 2023
Impact of the Recognition Part of Dipeptidyl Nitroalkene Compounds on the Inhibition Mechanism of Cysteine Proteases Cruzain and Cathepsin LKemel Arafet, Santiago Royo, Tanja Schirmeister, et al.
ACS Catalysis|January 17, 2022
Impact of Warhead Modulations on the Covalent Inhibition of SARS-CoV-2 M<sup>pro</sup> Explored by QM/MM SimulationsSergio Martí, Kemel Arafet, Alessio Lodola, et al.
Chemical Communications (Cambridge, England)|January 26, 2021
Transfer hydrogenations catalyzed by streptavidin-hosted secondary amine organocatalystsNicolò Santi, Louis C Morrill, Katarzyna Swiderek, et al.
Chemical Communications (Cambridge, England)|December 1, 2005
Dependence of enzyme reaction mechanism on protonation state of titratable residues and QM level description: lactate dehydrogenaseSilvia Ferrer, Estanislao Silla, Iñaki Tuñón, et al.
ACS Catalysis|September 9, 2020
Electric Field Measurements Reveal the Pivotal Role of Cofactor-Substrate Interaction in Dihydrofolate Reductase CatalysisAduragbemi S Adesina, Katarzyna Świderek, Louis Y P Luk, et al.
Journal of Chemical Information and Modeling|February 10, 2023
Mechanistic Modeling of Lys745 Sulfonylation in EGFR C797S Reveals Chemical Determinants for Inhibitor Activity and Discriminates Reversible from Irreversible AgentsKemel Arafet, Laura Scalvini, Francesca Galvani, et al.
Chemical Society Reviews|February 10, 2004
Theoretical insights in enzyme catalysisSergio Martí, Maite Roca, Juan Andrés, et al.
Chembiochem : a European Journal of Chemical Biology|April 25, 2019
Heavy Enzymes and the Rational Redesign of Protein CatalystsAlan F Scott, Louis Y-P Luk, Iñaki Tuñón, et al.
Journal of Biological Inorganic Chemistry : JBIC : a Publication of the Society of Biological Inorganic Chemistry|June 23, 2006
Theoretical modelling of tripodal CuN3 and CuN4 cuprous complexes interacting with O2, CO or CH3CNAurélien de la Lande, Hélène Gérard, Vicent Moliner, et al.
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