Kemel Arafet Cruz's picture
Research Group: RG9. Computational Biochemistry
Workphone: 964728069
E-mail: arafet@uji.es
Address:
Institute of Advanced Materials (INAM)
Universitat Jaume I
12006 Castelló
Spain
Researcher information:
Personal website: http://www.biocomp.uji.es/home.html
ORCID: http://orcid.org/0000-0002-0569-7332
Researcher ID: http://www.researcherid.com/rid/AAG-8163-2019
Google scholar: https://scholar.google.es/citations?user=8YfFZZ8AAAAJ
Bio and research interests
Kemel Arafet Cruz obtained his BsC (2003) in Chemistry from Universidad de Oriente (Cuba) and his European PhD (2017) in Theoretical Chemistry and Computational Modelling from Universitat Jaume I under the supervision of Vicent Moliner and Silvia Ferrer. In 2019 he obtained a postdoctoral contract by Universitat Jaume I that allowed him to be involved in the projects conducted in the Biocomp group at the same University. Recently (1/09/2020), he obtained two years of postdoctoral contract by Generalitat Valenciana at the same University. His research is focused on the computational study of cysteine protease catalytic and inhibition mechanisms.

Publications

2023

  1. Journal of Chemical Informatics and Modeling, 2023, 63, 1301-1312.

    Arafet, K.; Scalvini, L.; Galvani, F.; Martí, S.; Moliner, V.; Mor, M.; Lodola, A.

    Mechanistic Modeling of Lys745 Sulfonylation in EGFR C797S Reveals Chemical Determinants for Inhibitor Activity and Discriminates Reversible from Irreversible Agents.

  2. ACS Catalysis, 2023, 13, 6289-6300.

    Arafet, K.; Royo, S.; Schirmeister, T.; Barthels, F.; González, F.V.; Moliner, V.

    Impact of the Recognition Part of Dipeptidyl Nitroalkene Compounds on the Inhibition Mechanism of Cysteine Proteases Cruzain and Cathepsin L.

2022

  1. ACS Catalysis, 2022, 12, 698-708.

    Martí, S.; Arafet, K.; Lodola, A.; Mulholland, A.J.; Świderek, K.; Moliner, V.

    Impact of Warhead Modulations on the Covalent Inhibition of SARS-CoV-2 Mpro Explored by QM/MM Simulations.

2021

  1. Journal of Chemical Informatics and Modeling, 2021, 61, 3041–3051.

    Boneta, S.; Arafet, K.; Moliner, V.

    QM/MM Study of the Enzymatic Biodegradation Mechanism of Polyethylene Terephthalate.

    Article page: https://pubs.acs.org/doi/10.1021/acs.jcim.1c00394

  2. Chemistry - A European Journal, 2021, 27, 1-10.

    Arafet, K.; González, F.V.; Moliner, V.

    Elucidating the dual mode of action of dipeptidyl enoates in the inhibition of rhodesain cysteine proteases.

    Article page: https://chemistry-europe.onlinelibrary.wiley.com/doi/epdf/10.1002/chem.202100892

  3. Biochemistry, 2021, 60, 1243-1247.

    Kholodar, S.A.; Finer-Moore, J.S.; Świderek, K.; Arafet, K.; Moliner, V.; M.Stroud, R.; Kohen, A.

    Caught in Action: X-ray Structure of Thymidylate Synthase with Noncovalent Intermediate Analog.

    Article page: https://pubs.acs.org/doi/10.1021/acs.biochem.1c00063

  4. Chemical Science, 2021, 12, 1433-1444 .

    Arafet, K.; Serrano-Aparicio, N.; Lodola, A.; Mulholland, A.; González, F.V.; Świderek, K.; Moliner, V.

    Mechanism of Inhibition of SARS-CoV-2 Mpro by N3 Peptidyl Michael Acceptor Explained by QM/MM Simulations and Design of New Derivatives with Tunable Chemical Reactivity.

    Article page: https://pubs.rsc.org/en/content/articlelanding/2021/sc/d0sc06195f#!divAbstract