Publications

2021

  1. Journal of Chemical Informatics and Modeling, 2021, 61, 3604–3614.

    Galmés, M.À.; Świderek, K.; Moliner, V.

    Computational Studies Suggest Promiscuous Candida antarctica Lipase B as an Environmentally Friendly Alternative for the Production of Epoxides.

  2. ACS Catalysis, 2021, 11, 8635–8644.

    Galmés, M.À.; Nödling, A.R.; Luk, L.; Świderek, K.; Moliner, V.

    Combined Theoretical and Experimental Study to Unravel the Differences in Promiscuous Amidase Activity of Two Nonhomologous Enzymes.

  3. 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

  4. 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

  5. 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

  6. 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

  7. 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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