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Kemel Arafet
Kemel Arafet
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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
1022021
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
652021
Computational study of the catalytic mechanism of the cruzain cysteine protease
K Arafet, S Ferrer, V Moliner
ACS Catalysis 7 (2), 1207-1215, 2017
452017
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
342015
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
252017
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
242014
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
222020
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
222017
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
202021
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
202018
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
82021
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
32023
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
22023
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
12021
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
12010
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
12007
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
Computational study of the Mechanism of a polyurethane esterase A (PueA) from Pseudomonas chlororaphis
K Świderek, S Marti, K Arafet, V Moliner
Faraday Discussions, 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
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Articles 1–20