Biblio

Found 286 results
2023
Ilie I.M., Ehrhardt C., Caflisch A., Weitz-Schmidt G..  2023.  Decrypting Integrins by mixed-solvent molecular dynamics simulations. Journal of Chemical Information and Modeling. 63:3878–3891.
Vargas-Rosales P.A., DAddio A., Zhang Y., Caflisch A..  2023.  Disrupting Dimeric β-Amyloid by Electric Fields. ACS Physical Chemistry Au. XXXX:XXXX-XXXX.
Xiang Y., Zhai G., Li Y., Wang M., Chen X., Wang R., Xie H., Zhang W., Ge G., Zhang Q. et al..  2023.  Ginkgolic acids inhibit SARS-CoV-2 and its variants by blocking the spike protein/ACE2 interplay. International Journal of Biological Macromolecules. 226:780-792.
Widmer J., Langini C., Vitalis A., Caflisch A..  2023.  Optimized reaction coordinates for analysis of enhanced sampling. The Journal of Chemical Physics. 159(1):015101-24.
Bedi R.K, Huang D., Li Y., Caflisch A..  2023.  Structure-Based Design of inhibitors of the m6A‑RNA writer enzyme METTL3. ACS Bio & Med Chem Au. XXX:XXXX-XXXX.
2022
Ilie I.M, Caflisch A..  2022.  Antibody binding increases the flexibility of the prion protein. Biochimica et Biophysica Acta (BBA) - Proteins and Proteomics. 1870(11-12)
Ilie I.M, Bacci M., Vitalis A., Caflisch A..  2022.  Antibody binding modulates the dynamics of the membrane-bound prion protein. Biophysical Journal. 121(14):2813-2825.
Vargas-Rosales P.A, Caflisch A..  2022.  Domino effect in allosteric signaling of peptide binding. Journal of Molecular Biology. 434(17):167661.
Salutari I., Caflisch A..  2022.  Dynamics of the histone acetyltransferase lysine-rich loop in the catalytic core of the CREB-binding protein. Journal of Chemical Information and Modeling. 62(4):1014–1024.
Nai F., Nachawati R., Zálešák F., Wang X., Li Y., Caflisch A..  2022.  Fragment ligands of the m6A-RNA reader YTHDF2. ACS Medicinal Chemistry Letters. 13(9):1500-1509.
Dalle Vedove A., Cazzanelli G., Batiste L., Marchand J.-R., Spiliotopoulos D., Corsi J., D’Agostino V.G, Caflisch A., Lolli G..  2022.  Identification of a BAZ2A-bromodomain hit compound by fragment growing. ACS Medicinal Chemistry Letters. 13(9):1434-1443.
Dehabadi M.H, Caflisch A., Ilie I.M, Firouzi R..  2022.  Interactions of curcumin's degradation products with the Aβ dimer: a computational study. The Journal of Physical Chemistry B. 126(39):7627-7637.
Giordano D., Langini C., Caflisch A., Marabotti A., Facchiano A..  2022.  Molecular dynamics analysis of the structural properties of the transglutaminases of Kutzneria albida and Streptomyces mobaraensis. Computational and Structural Biotechnology Journal. 20:3924-3934.
Reimann R.R, Puzio M., Rosati A., Emmenegger M., Schneider B.L, Valdés P., Huang D., Caflisch A., Aguzzi A..  2022.  Rapid ex vivo reverse genetics identifies the essential determinants of prion protein toxicity. Brain Pathology. :e13130.
Nass K.J, Ilie I.M, Saller M.J, Driessen A.JM, Caflisch A., Kammerer R.A, Li X..  2022.  The role of the N-terminal amphipathic helix (N-AH) in bacterial YidC: Insights from functional studies, the crystal structure and molecular dynamics simulations. Biochimica et Biophysica Acta (BBA) - Biomembranes. 1864(3):183825.
García-Viñuales S., Ilie I.M, Santoro A.M, Romanucci V., Zarrelli A., Di Fabio G., Caflisch A., Milardi D..  2022.  Silybins inhibit human IAPP amyloid growth and toxicity through stereospecific interactions. Biochimica et Biophysica Acta (BBA) - Proteins and Proteomics. 1870(5):140772.
Cocina F., Vitalis A., Caflisch A..  2022.  Spiking burstiness and working memory in the human medial temporal lobe. Cerebral Cortex Communications. 3(4):tgac039.
Li Y., Bedi R.K, Nai F., von Roten V., Dolbois A., Zálešák F., Nachawati R., Huang D., Caflisch A..  2022.  Structure-based design of ligands of the m6A-RNA reader YTHDC1. European Journal of Medicinal Chemistry Reports. 5:100057.
Schilling J., Jost C., Ilie I.M, Schnabl J., Buechi O., Eapen R.S, Truffer R., Caflisch A., Forrer P..  2022.  Thermostable designed ankyrin repeat proteins (DARPins) as building blocks for innovative drugs.. The Journal of Biological Chemistry. 298(1):101403.
2021
Dolbois A., Bedi R.K, Bochenkova E., Müller A., Moroz-Omori E.V, Huang D., Caflisch A..  2021.  1,4,9-Triazaspiro[5.5]undecan-2-one derivatives as potent and selective METTL3 inhibitors. Journal of Medicinal Chemistry. 64(17):12738-12760.
Li Y., Bedi R.K, Wiedmer L., Sun X., Huang D., Caflisch A..  2021.  Atomistic and thermodynamic analysis of N6-methyladenosine (mA) recognition by the reader domain of YTHDC1. Journal of Chemical Theory and Computation. 17(2):1240-1249.
Pohl M.O, Busnadiego I., Marrafino F., Wiedmer L., Hunziker A., Fernbach S., Glas I., Moroz-Omori E.V, Hale B.G, Caflisch A. et al..  2021.  Combined computational and cellular screening identifies synergistic inhibition of SARS-CoV-2 by lenvatinib and remdesivir. Journal of General Virology. 102(7)
Cappelletti V., Hauser T., Piazza I., Pepelnjak M., Malinovska L., Fuhrer T., Li Y., Dörig C., Boersema P, Gillet L. et al..  2021.  Dynamic 3D proteomes reveal protein functional alterations at high resolution in situ. Cell. 184(2):545-559.e22.
Lee J.-H., Wang R., Xiong F., Krakowiak J., Liao Z., Nguyen P.T, Moroz-Omori E.V, Shao J., Zhu X., Bolt M.J et al..  2021.  Enhancer RNA m6A methylation facilitates transcriptional condensate formation and gene activation. Molecular Cell. 81(16):3368-3385.e9.
Mallona I., Ilie I.M, Karemaker I.D, Butz S., Manzo M., Caflisch A., Baubec T..  2021.  Flanking sequence preference modulates de novo DNA methylation in the mouse genome. Nucleic Acids Research. 49(1):145–157.

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