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Computational Structural Biology

Group Members

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(2021)

  1. Pohl, M.O., Busnadiego, I., Marrafino, F., Wiedmer, L., Hunziker, A., Fernbach, S., Glas, I., Moroz-Omori, E.V., Hale, B.G., Caflisch, A., Stertz, S.
    Combined computational and cellular screening identifies synergistic inhibition of SARS-CoV-2 by lenvatinib and remdesivir
    J. Gen. Virol. 102 (7) (2021) DOI | Full Text
  2. Moroz-Omori, E.V., Huang, D., Bedi, R.K., Cheriyamkunnel, S.J., Bochenkova, E., Dolbois, A., Rzeczkowski, M.D., Li, Y., Wiedmer, L., Caflisch, A.
    METTL3 inhibitors for epitranscriptomic modulation of cellular processes
    ChemMedChem 16 (19) 3035-3043 (2021) DOI | Full Text
  3. Li, Y., Bedi, R.K., Wiedmer, L., Sun, X., Huang, D., Caflisch, A.
    Atomistic and thermodynamic analysis of N6-methyladenosine (mA) recognition by the reader domain of YTHDC1
    J. Chem. Theory Comput. 17 (2) 1240-1249 (2021) DOI | Full Text | Supp Info

(2020)

  1. Dolbois, A., Batiste, L., Wiedmer, L., Dong, J., Brütsch, M., Huang, D., Deerain, N., Spiliotopoulos, D., Cheng-Sánchez, I., Laul, E., Nevado, C., Śledź, P., Caflisch, A.
    Hitting a moving target: simulation and crystallography study of ATAD2 bromodomain blockers
    ACS Med. Chem. Lett. 11 (8) 1573-1580 (2020) DOI | Full Text
  2. Bedi, R.K., Huang, D., Eberle, S.A., Wiedmer, L., Śledź, P., Caflisch, A.
    Small-molecule inhibitors of METTL3, the major human epitranscriptomic writer
    ChemMedChem 15 (9) 744-748 (2020) DOI | Full Text | Supp Info
  3. Bedi, R.K., Huang, D., Wiedmer, L., Li, Y., Dolbois, A., Wojdyla, J.A., Sharpe, M.E., Caflisch, A., Śledź, P.
    Selectively disrupting m6A-dependent protein-RNA interactions with fragments
    ACS Chem. Biol. 15 (3) 618-625 (2020) DOI | Full Text | Supp Info

(2019)

  1. Li, Y., Bedi, R.K., Wiedmer, L., Huang, D., Śledź, P., Caflisch, A.
    Flexible binding of m6A reader protein YTHDC1 to its preferred RNA motif
    J. Chem. Theory Comput. 15 (12) 7004-7014 (2019) DOI | Full Text | Supp Info
  2. Wiedmer, L., Schärer, C., Spiliotopoulos, D., Hürzeler, M., Śledź, P., Caflisch, A.
    Ligand retargeting by binding site analogy
    Eur J Med Chem 175 107-113 (2019) DOI | Full Text | Supp Info
  3. Wiedmer, L., Eberle, S.A., Bedi, R.K., Śledź, P., Caflisch, A.
    A reader-based assay for m6A writers and erasers
    Anal. Chem. 91 (4) 3078-3084 (2019) DOI | Full Text

(2018)

  1. Esposito, C., Wiedmer, L., Caflisch, A.
    In silico identification of JMJD3 demethylase inhibitors
    J. Chem. Inf. Model. 58 (10) 2151–2163 (2018) DOI | Full Text | Supp Info

(2016)

  1. Unzue, A., Xu, M., Dong, J., Wiedmer, L., Spiliotopoulos, D., Caflisch, A., Nevado, C.
    Fragment-based design of selective nanomolar ligands of the CREBBP bromodomain
    J. Med. Chem. 59 (4) 1350-1356 (2016) DOI | Full Text | Supp Info


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