Biblio

Found 297 results
2024
AIMS A, Caflisch A..  2024.  AI is a viable alternative to high throughput screening: a 318-target study.. Scientific Reports. 14(1):7526.
Corbeski I., Vargas-Rosales P.A, Bedi R.K, Deng J., Coelho D., Braud E., Iannazzo L., Li Y., Huang D., Ethève-Quelquejeu M. et al..  2024.  The catalytic mechanism of the RNA methyltransferase METTL3. eLife. 12:RP92537.
Hwang W., Austin S.L, Blondel A., Boittier E.D, Boresch S., Buck M., Buckner J., Caflisch A., Chang H., Cheng X. et al..  2024.  CHARMM at 45: Enhancements in Accessibility, Functionality, and Speed.. The Journal of Physical Chemistry B. X
Zhou J., Assenza S., Tatli M., Tian J., Ilie I., Starostin E., Caflisch A., Knowles T., Dietler G., Ruggeri F. et al..  2024.  Hierarchical Protofilament Intertwining Rules the Formation of Mixed-Curvature Amyloid Polymorphs. Advanced Science. 11:e2402740.
Errani F., Invernizzi A., Herok M., Bochenkova E., Stamm F., Corbeski I., Romanucci V., Di Fabio G., Zálešák F., Caflisch A..  2024.  Proteolysis Targeting Chimera Degraders of the METTL3–14 m6A-RNA Methyltransferase. Journal of the American Chemical Society Au. 4(2):713-729.
Zálešák F., Nai F., Herok M., Bochenkova E., Bedi R.K, Li Y., Errani F., Caflisch A..  2024.  Structure-based design of a potent and selective YTHDC1 ligand. Journal of Medicinal Chemistry. 67(11):9516-9535.
Cheng-Sánchez I., Gosselé K., Palaferri L., Laul E., Riccabella G., Bedi R.K, Li Y., Müller A., Corbeski I., Caflisch A. et al..  2024.  Structure-Based Design of CBP/EP300 Degraders: When Cooperativity Overcomes Affinity. Journal of the American Chemical Society Au. 4(9):3466-3474.
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. 3(5):456–466.
Bobrovs R., Drunka L., Kaņepe I., Jirgensons A., Caflisch A., Salvalaglio M., Jaudzems K..  2023.  Exploring the binding pathway of novel non-peptidomimetic plasmepsin V inhibitors. Journal of Chemical Information and Modeling. 63(21):6890-6899.
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.
A. Vedove D, Cazzanelli G., Corsi J., Sedykh M., Batiste L., Marchand J.R., Spiliotopoulos D., D'Agostino V.G., Caflisch A., Lolli G..  2023.  Identification of BAZ2A bromodomain hit compounds. Acta Crystallographica Section A: Foundations of Crystallography. 78(X):a418-a418.
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.
Reimann R.R, Puzio M., Rosati A., Emmenegger M., Schneider B.L, Valdés P., Huang D., Caflisch A., Aguzzi A..  2023.  Rapid ex vivo reverse genetics identifies the essential determinants of prion protein toxicity. Brain Pathology. 33(2):e13130.
Cazzanelli G., Vedove A.D., Parolin E., D'Agostino V.G., Unzue A., Nevado C., Caflisch A., Lolli G..  2023.  Reevaluation of bromodomain ligands targeting BAZ2A. Protein Science. 32(9):e4752.
Nai F., Flores-Espinoza M.P., Invernizzi A., Vargas-Rosales P.A, Bobileva O., Herok M., Caflisch A..  2023.  Small-Molecule Inhibitors of the m7G-RNA Writer METTL1. ACS Bio & Med Chem Au. 4(2):100-110.
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. 3(4):359–370.
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.

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