Publications

2023

  1. Angewandte Chemie International Edition, 2023, 62, e202301914.

    Ibáñez, S.; Świderek, K.; Peris, E.

    Unlocking a (Pseudo)-Mechanically Interlocked Molecule with a Coronene "Shoehorn".

    Article page: https://onlinelibrary.wiley.com/doi/full/10.1002/anie.202301914

  2. Angewandte Chemie International Edition, 2023,

    de Santos, G.; González-Benjumea, A.; Fernandez-Garcia, A.; Aranda, C.; Wu, Y.; But, A.; Molina-Espeja, P.; Maté, M.; Gonzalez-Perez, D.; Zhang, W.; Kiebist, J.; Scheibner, K.; Hofrichter, M.; Świderek, K.; Moliner, V.; Sanz-Aparicio, J.; Hollmann, F.; Gutiérrez, A.; Alcalde, M.

    Engineering a Highly Regioselective Fungal Peroxygenase for the Synthesis of Hydroxy Fatty Acids.

2022

  1. Pharmaceuticals, 2022, 15, 531.

    Serrano-Aparicio, N.; Ferrer, S.; Świderek, K.

    Covalent Inhibition of the Human 20S Proteasome with Homobelactosin C Inquired by QM/MM Studies.

  2. 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.

  3. Chemical Science, 2022, 13, 4779.

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

    Computational design of an amidase by combining the best electrostatic features of two promiscuous hydrolases.

  4. ACS Catalysis, 2022, 12, 14667–14678.

    Akintola, O.; Farren-Dai, M.; Ren, W.; Bhosale, S.; Britton, R.; Świderek, K.; Moliner, V.; Bennet, A.J.

    Glycoside Hydrolase Catalysis: Do Substrates and Mechanism-Based Covalent Inhibitors React via Matching Transition States?.

2021

  1. Top Catalysis, 2021, 1-12.

    Serrano-Aparicio, N.; Świderek, K.; Tuñón, I.; Moliner, V.; Bertran, J.

    Theoretical Studies of the Self Cleavage Pistol Ribozyme Mechanism.

  2. ACS Catalysis, 2021, 11, 10383-10393.

    Farren-Dai, M.; Sannikova, N.; Świderek, K.; Moliner, V.; Bennet, A.J.

    Fundamental Insight into Glycoside Hydrolase-Catalyzed Hydrolysis of the Universal Koshland Substrates–Glycopyranosyl Fluorides.

  3. Chemical Science, 2021, 12, 13686-13703.

    Chan, H.T.H.; Moesser, M.A.; Walters, R.K.; Malla, T.R.; Twidale, R.M.; John, T.; Deeks, H.M.; Johnston-Wood, T.; Mikhailov, V.; Sessions, R.B.; Dawsonl, W.; Saleh, E.; Lukacik, P.; Strain-Damerell, C.; Owen, C.D.; Nakajima, T.; Świderek, K.; Lodola, A.; Moliner, V.; Glowacki, D.R.; Spencer, J.; Walsh, M.A.A.; Schofield, .J.; Genovese, L.; Shoemark, D.K.; Mulholland, A.J.; Duarte, F.; Morris, G.M.

    Discovery of SARS-CoV-2 Mpro Peptide Inhibitors from Modelling Substrate and Ligand Binding.

  4. ACS Catalysis, 2021, 11, 11806–11819.

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

    On the Origin of the Different Reversible Characters of Salinosporamide A and Homosalinosporamide A in the Covalent Inhibition of the Human 20S Proteasome.

  5. Org. Biomol. Chem., 2021, 19, 10424-10431.

    Nödling, A.R.; Santi, N.; Castillo, R.; Lipka-Lloyd, M.; Jin, Y.; Morrill, L.C.; Świderek, K.; Moliner, V.; Luk, L.Y.P.

    The role of streptavidin and its variants in catalysis by biotinylated secondary amines..

  6. 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.

  7. 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.

  8. 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

  9. 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

  10. 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

  11. 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

  12. 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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