Publications

2021

  1. PROTEINS: Structure, Function and Bioinformatics, 2021, 1-13.

    da Costa, C.Henrique S.; Santos, A.M. dos; Alves, C.audioNahum; Martí, S.; Moliner, V.; Santana, K.; Lameira, J.

    Assessment of the PETase conformational changes induced by poly(ethylene terephthalate) binding.

    Article page: https://onlinelibrary.wiley.com/doi/pdf/10.1002/prot.26155

  2. ACS Catalysis, 2021, 11, 8211–8225.

    Glanowski, M.; Wójcik, P.; Procner, M.; Borowski, T.; Lupa, D.; Mielczarek, P.; Oszajca, M.; Moliner, V.; Świderek, K.; Bojarski, A.J.; Szaleniec, M.

    Enzymatic Δ1-Dehydrogenation of 3-Ketosteroids—Reconciliation of Kinetic Isotope Effects with the Reaction Mechanism.

    Article page: https://pubs.acs.org/doi/10.1021/acscatal.1c01479?fig=abs1&ref=pdf

  3. Chemical Communications, 2021, 57, 5306–5309.

    De Raffele, D.; Martí, S.; Moliner, V.

    A QM/MM study on the origin of retro-aldolase activity of a catalytic antibody.

    Article page: https://pubs.rsc.org/en/content/articlepdf/2021/cc/d1cc01081f

  4. 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

  5. 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

  6. ACS Catalysis, 2021, 11, 3575–3589.

    Serrano-Aparicio, N.; Moliner, V.; Świderek, K.

    Nature of Irreversible Inhibition of Human 20S Proteasome by Salinosporamide A. The Critical Role of Lys–Asp Dyad Revealed from Electrostatic Effects Analysis.

    Article page: https://pubs.acs.org/doi/10.1021/acscatal.0c05313

  7. Chemical Communications, 2021, 57, 1919-1922.

    Santi, N.; Morrill, L.C.; Świderek, K.; Moliner, V.; Luk, L.Y.P.

    Transfer Hydrogenations catalyzed by Streptavidin-hosted Secondary Amine Organocatalyst.

    Article page: https://pubs.rsc.org/en/content/articlelanding/2021/cc/d0cc08142f#!divAbstract

  8. 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
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