Found 291 results
Filters: Author is Caflisch, A.  [Clear All Filters]
Zhu J., Dong J., Batiste L., Unzue A., Dolbois A., Pascanu V., Śledź P., Nevado C., Caflisch A..  2018.  Binding motifs in the CBP Bromodomain: an analysis of 20 crystal structures of complexes with small molecules. ACS Med Chem Lett. 9(9):929-934.
Batiste L., Unzue A., Dolbois A., Hassler F., Wang X., Deerain N., Zhu J., Spiliotopoulos D., Nevado C., Caflisch A..  2018.  Chemical space expansion of bromodomain ligands guided by in silico virtual couplings (AutoCouple). ACS Central Science. 4:180-188.
Ilie I.M, Caflisch A..  2018.  Disorder at the tips of a disease-relevant Aβ42 amyloid fibril: A molecular dynamics study. The Journal of Physical Chemistry B. 122(49):11072–11082.
Caflisch A., Gianni S..  2018.  Editorial overview: Folding and binding: In silico, in vitro and in cellula.. Current Opinion in Structural Biology. 48(48):iv-vii.
Marchand J.-R., Caflisch A..  2018.  In silico fragment-based drug design with SEED. European Journal of Medicinal Chemistry. 156:907-917.
Esposito C., Wiedmer L., Caflisch A..  2018.  In silico identification of JMJD3 demethylase inhibitors. Journal of Chemical Information and Modeling. 58(10):2151–2163.
Unzue A., Cribiú R., Hoffman MM, Knehans T., Lafleur K., Caflisch A., Nevado C..  2018.  Iriomoteolides: novel chemical tools to study actin dynamics. Chemical Science. 9(15):3793-3802.
Śledź P., Caflisch A..  2018.  Protein structure-based drug design: From docking to molecular dynamics. Current Opinion in Structural Biology. 48:93-102.
Saponara E., Visentin M., Baschieri F., Seleznik G., Martinelli P., Esposito I., Buschmann J., Chen R., Parrotta R., Borgeaud N. et al..  2018.  Serotonin uptake is required for Rac1 activation in Kras-induced acinar-to-ductal metaplasia in the pancreas. Journal of Pathology. 246(3):352-365.
Dalle Vedove A., Spiliotopoulos D., D'Agostino V.G, Marchand J.-R., Unzue A., Nevado C., Lolli G., Caflisch A..  2018.  Structural analysis of small molecule binding to the BAZ2A and BAZ2B bromodomains. ChemMedChem. 13(14):1479-1487.
Zhu J., Zhou C., Caflisch A..  2018.  Structure-based discovery of selective BRPF1 bromodomain inhibitors. European Journal of Medicinal Chemistry. (155):337-352.
Bacci M., Vymětal J., Mihajlovic M., Caflisch A., Vitalis A..  2017.  Amyloid β fibril elongation by monomers involves disorder at the tip. Journal of Chemical Theory and Computation. 13(10):5117-5130.
Langini C., Caflisch A., Vitalis A..  2017.  The ATAD2 bromodomain binds different acetylation marks on the histone H4 in similar fuzzy complexes. The Journal of Biological Chemistry. 292(40):16734-16745.
Spiliotopoulos D., Wamhoff E.-C., Lolli G., Rademacher C., Caflisch A..  2017.  Discovery of BAZ2A bromodomain ligands. European Journal of Medicinal Chemistry. 139:564-572.
Marchand J.-R., Dalle Vedove A., Lolli G., Caflisch A..  2017.  Discovery of inhibitors of four bromodomains by fragment-anchored ligand docking. Journal of Chemical Information and Modeling. 57(10):2584-2597.
Bacci M., Langini C., Vymětal J., Caflisch A., Vitalis A..  2017.  Focused conformational sampling in proteins.. Journal of Chemical Physics. 147(19):195102.
Ghayor C., Gjoksi B., Dong J., Siegenthaler B., Caflisch A., Weber F.E.  2017.  N,N dimethylacetamide a drug excipient that acts as bromodomain ligand for osteoporosis treatment. Scientific Reports. 7:42108.
Abplanalp J., Leutert M., Frugier E., Nowak K., Feurer R., Kato J., Kistemaker H.VA, Filippov D.V, Moss J., Caflisch A. et al..  2017.  Proteomic analyses identify ARH3 as a serine mono-ADP-ribosylhydrolase.. Nature Communications. 8(1):2055.
Peón A., Robles A., Blanco B., Convertino M., Thompson P., Hawkins A.R, Caflisch A., González-Bello C..  2017.  Reducing the flexibility of type II dehydroquinase for inhibition: A fragment-based approach and molecular dynamics study. ChemMedChem. 12(18):1512-1524.
Spiliotopoulos D., Zhu J., Wamhoff E.-C., Deerain N., Marchand J.-R., Aretz J., Rademacher C., Caflisch A..  2017.  Virtual screen to NMR (VS2NMR): Discovery of fragment hits for the CBP bromodomain. Bioorganic & Medicinal Chemistry Letters. 27(11):2472-2478.