Found 280 results
Filters: Author is Caflisch, A.  [Clear All Filters]
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.
Reichen C., Hansen S., Forzani C., Honegger A., Fleishman S.J, Zhou T., Parmeggiani F., Ernst P., Madhurantakam C., Ewald C. et al..  2016.  Computationally designed armadillo repeat proteins for modular peptide recognition. Journal of Molecular Biology. 428(22):4467-4489.
Müller C.S, Knehans T., Davydov D.R, Bounds P.L, von Mandach U., Halpert J.R, Caflisch A., Koppenol W.H.  2016.  Correction to "Concurrent cooperativity and substrate inhibition in the epoxidation of carbamazepine by cytochrome P450 3A4 active site mutants inspired by molecular dynamics simulations". Biochemistry. 55(39):5647.
Meyer P.A, Socias S., Key J., Ransey E., Tjon E.C, Buschiazzo A., Lei M., Botka C., Withrow J., Neau D. et al..  2016.  Data publication with the structural biology data grid supports live analysis. Nature Communications. 7:10882.
Marchand J.-R., Lolli G., Caflisch A..  2016.  Derivatives of 3-amino-2-methylpyridine as BAZ2B bromodomain ligands: In silico discovery and in crystallo validation. Journal of Medicinal Chemistry. 59(21):9919-9927.
Xu M., Unzue A., Dong J., Spiliotopoulos D., Nevado C., Caflisch A..  2016.  Discovery of CREBBP bromodomain inhibitors by high-throughput docking and hit optimization guided by molecular dynamics. Journal of Medicinal Chemistry. 59(4):1340-1349.
Arnon Z.A, Vitalis A., Levin A., Michaels T.CT, Caflisch A., Knowles T.PJ, Adler-Abramovich L., Gazit E..  2016.  Dynamic Microfluidic Control of Supramolecular Peptide Self-Assembly. Nature Communications. 7:13190.
Unzue A., Xu M., Dong J., Wiedmer L., Spiliotopoulos D., Caflisch A., Nevado C..  2016.  Fragment-based design of selective nanomolar ligands of the CREBBP bromodomain. Journal of Medicinal Chemistry. 59(4):1350-1356.
Spiliotopoulos D., Caflisch A..  2016.  Fragment-based in silico screening of bromodomain ligands. Drug Discovery Today. Technologies. 19:81-90.
Unzue A., Zhao H., Lolli G., Dong J., Zhu J., Zechner M., Dolbois A., Caflisch A., Nevado C..  2016.  The "gatekeeper" residue influences the mode of binding of acetyl indoles to bromodomains. Journal of Medicinal Chemistry. 59(7):3087-3097.
Lolli G., Caflisch A..  2016.  High-throughput fragment docking into the BAZ2B bromodomain: Efficient in silico screening for X-Ray crystallography. ACS Chemical Biology. 11(3):800-807.
Xu M., Caflisch A., Hamm P..  2016.  Protein structural memory influences ligand binding mode(s) and unbinding rates. Journal of Chemical Theory and Computation. 12(3):1393-1399.
Roos M., Pradère U., Ngondo R.P, Behera A., Allegrini S., Civenni G., Zagalak J.A, Marchand J.-R., Menzi M., Towbin H. et al..  2016.  A small-molecule inhibitor of Lin28. ACS Chemical Biology. 11(10):2773-2781.