| Mechanism of inhibition of SARS-CoV-2 M pro by N3 peptidyl Michael acceptor explained by QM/MM simulations and design of new derivatives with tunable chemical reactivity K Arafet, N Serrano-Aparicio, A Lodola, AJ Mulholland, FV González, ... Chemical Science 12 (4), 1433-1444, 2021 | 113 | 2021 |
| QM/MM study of the enzymatic biodegradation mechanism of polyethylene terephthalate S Boneta, K Arafet, V Moliner Journal of Chemical Information and Modeling 61 (6), 3041-3051, 2021 | 74 | 2021 |
| Computational study of the catalytic mechanism of the cruzain cysteine protease K Arafet, S Ferrer, V Moliner ACS Catalysis 7 (2), 1207-1215, 2017 | 48 | 2017 |
| First quantum mechanics/molecular mechanics studies of the inhibition mechanism of cruzain by peptidyl halomethyl ketones K Arafet, S Ferrer, V Moliner Biochemistry 54 (21), 3381-3391, 2015 | 34 | 2015 |
| Quantum mechanics/molecular mechanics studies of the mechanism of cysteine proteases inhibition by dipeptidyl nitroalkenes K Arafet, FV González, V Moliner Chemistry–A European Journal 26 (9), 2002-2012, 2020 | 24 | 2020 |
| Benchmarking Quantum Mechanics/Molecular Mechanics (QM/MM) methods on the thymidylate synthase-catalyzed hydride transfer K Swiderek, K Arafet, A Kohen, V Moliner Journal of chemical theory and computation 13 (3), 1375-1388, 2017 | 24 | 2017 |
| Quantum mechanics/molecular mechanics studies of the mechanism of falcipain-2 inhibition by the epoxysuccinate E64 K Arafet, S Ferrer, S Marti, V Moliner Biochemistry 53 (20), 3336-3346, 2014 | 24 | 2014 |
| Impact of Warhead Modulations on the Covalent Inhibition of SARS-CoV-2 Mpro Explored by QM/MM Simulations S Martí, K Arafet, A Lodola, AJ Mulholland, K Swiderek, V Moliner ACS catalysis 12 (1), 698-708, 2021 | 23 | 2021 |
| Quantum mechanics/molecular mechanics studies of the mechanism of cysteine protease inhibition by peptidyl-2, 3-epoxyketones K Arafet, S Ferrer, FV González, V Moliner Physical Chemistry Chemical Physics 19 (20), 12740-12748, 2017 | 23 | 2017 |
| Computational study of the Michaelis complex formation and the effect on the reaction mechanism of Cruzain Cysteine protease K Arafet, K Świderek, V Moliner ACS Omega 3 (12), 18613-18622, 2018 | 21 | 2018 |
| Elucidating the dual mode of action of Dipeptidyl Enoates in the Inhibition of Rhodesain Cysteine Proteases K Arafet, FV González, V Moliner Chemistry–A European Journal 27 (39), 10142-10150, 2021 | 8 | 2021 |
| Mechanistic modeling of Lys745 sulfonylation in EGFR C797S reveals chemical determinants for inhibitor activity and discriminates reversible from irreversible agents K Arafet, L Scalvini, F Galvani, S Martí, V Moliner, M Mor, A Lodola Journal of Chemical Information and Modeling 63 (4), 1301-1312, 2023 | 4 | 2023 |
| Impact of the recognition part of dipeptidyl nitroalkene compounds on the inhibition mechanism of cysteine proteases cruzain and cathepsin L K Arafet, S Royo, T Schirmeister, F Barthels, FV González, V Moliner ACS catalysis 13 (9), 6289-6300, 2023 | 3 | 2023 |
| Computational study of the mechanism of a polyurethane esterase A (PueA) from Pseudomonas chlororaphis K Świderek, S Martí, K Arafet, V Moliner Faraday Discussions, 2024 | 2 | 2024 |
| Caught in action: X-ray structure of thymidylate synthase with noncovalent intermediate analog SA Kholodar, JS Finer-Moore, K Swiderek, K Arafet, V Moliner, RM Stroud, ... Biochemistry 60 (16), 1243-1247, 2021 | 1 | 2021 |
| Dft studies on the mechanism of the michael reaction: thiolates with acrilonitrile like acceptor K Arafet, AG García, R Carrasco Revista Cubana de Química 22 (2), 3-9, 2010 | 1 | 2010 |
| ESTUDIO POR LA TEORÍA DE FUNCIONALES DE DENSIDAD (DFT) DE LOS COMPLEJOS DÉBILES DE TRANSFERENCIA DE CARGA DEL TIPO bπ. aσ* C2H4….. XY (X, Y= F, CL, BR) Y C2H2…. XY (X, Y= F … A García, K Arafet, Y Hernández, Y Tamayo Revista Cubana de Química 19 (2), 34-41, 2007 | 1 | 2007 |
| Peptidyl nitroalkene inhibitors of main protease rationalized by computational and crystallographic investigations as antivirals against SARS-CoV-2 FJ Medrano, S de la Hoz-Rodríguez, S Martí, K Arafet, T Schirmeister, ... Communications Chemistry 7 (1), 15, 2024 | | 2024 |
| ESTUDIO MEDIANTE LA TEORÍA DE FUNCIONALES DE DENSIDAD DE LOS COMPLEJOS DÉBILMENTE ENLAZADOS FURANO-HCl, FURANO-HF, TIOFENO-HCl Y PIRIDINA-HCl K Arafet, A García, Y Tamayo Revista Cubana de Química 18 (1), 284, 2006 | | 2006 |
| Estudio teorico del mecanismo de adicion de tiolatos al acrilonitrilo como acepto r de michael. C Fong, A García, R Carrasco, K Arafet Revista Cubana de Química 18 (1), 268-270, 2006 | | 2006 |
