Biblio

Found 80 results
Filters: Keyword is Models, Molecular and Author is Caflisch, A.  [Clear All Filters]
2016
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.
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.
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.
2014
Zhao H., Gartenmann L., Dong J., Spiliotopoulos D., Caflisch A..  2014.  Discovery of BRD4 bromodomain inhibitors by fragment-based high-throughput docking. Bioorganic & Medicinal Chemistry Letters. 24(11):2493-2496.
Vitalis A., Caflisch A..  2014.  Equilibrium sampling approach to the interpretation of electron density maps. Structure. 22(1):156-167.
Pochorovski I., Knehans T., Nettels D., Müller A.M, Schweizer W.B, Caflisch A., Schuler B., Diederich F..  2014.  Experimental and computational study of BODIPY dye-labeled cavitand dynamics. Journal of the American Chemical Society. 136(6):2441-2449.
Zhou T., Georgeon S., Moser R., Moore D.J, Caflisch A., Hantschel O..  2014.  Specificity and mechanism-of-action of the JAK2 tyrosine kinase inhibitors ruxolitinib and SAR302503 (TG101348). Leukemia. 28(2):404-407.
2013
Buchli B., Waldauer S.A, Walser R., Donten M.L, Pfister R., Blöchliger N., Steiner S., Caflisch A., Zerbe O., Hamm P..  2013.  Kinetic response of a photoperturbed allosteric protein. Proceedings of the National Academy of Sciences of the United States of America. 110(29):11725-11730.
Rosenthal F., Feijs K.LH, Frugier E., Bonalli M., Forst A.H, Imhof R., Winkler H.C, Fischer D., Caflisch A., Hassa P.O et al..  2013.  Macrodomain-containing proteins are new mono-ADP-ribosylhydrolases. Nature Structural & Molecular Biology. 20(4):502-507.
2012
Adler-Abramovich L., Vaks L., Carny O., Trudler D., Magno A., Caflisch A., Frenkel D., Gazit E..  2012.  Phenylalanine assembly into toxic fibrils suggests amyloid etiology in phenylketonuria. Nature Chemical Biology. 8(8):701-706.
2011
Zheng W., Qi B., Rohrdanz M.A, Caflisch A., Dinner A.R, Clementi C..  2011.  Delineation of folding pathways of a β-sheet miniprotein. The Journal of Physical Chemistry B. 115(44):13065-13074.
Ganesan R., Jelaković S., Mittl P.RE, Caflisch A., Grütter M.G.  2011.  In silico identification and crystal structure validation of caspase-3 inhibitors without a P1 aspartic acid moiety. Acta Crystallographica Section F Structural Biology and Crystallization Communications. 67(Pt 8):842-850.
Frydman-Marom A., Convertino M., Pellarin R., Lampel A., Shaltiel-Karyo R., Segal D., Caflisch A., Shalev D.E, Gazit E..  2011.  Structural basis for inhibiting β-amyloid oligomerization by a non-coded β-breaker-substituted endomorphin analogue. ACS Chemical Biology. 6(11):1265-1276.
Friedman R., Caflisch A..  2011.  Surfactant effects on amyloid aggregation kinetics. Journal of Molecular Biology. 414(2):303-312.
Seeber M., Felline A., Raimondi F., Muff S., Friedman R., Rao F., Caflisch A., Fanelli F..  2011.  Wordom: A user-friendly program for the analysis of molecular structures, trajectories, and free energy surfaces. Journal of Computational Chemistry. 32(6):1183-1194.
2010
Zhou T., Lafleur K., Caflisch A..  2010.  Complementing ultrafast shape recognition with an optical isomerism descriptor. Journal of Molecular Graphics and Modelling. 29(3):443-449.
Scherzer-Attali R., Pellarin R., Convertino M., Frydman-Marom A., Egoz-Matia N., Peled S., Levy-Sakin M., Shalev D.E, Caflisch A., Gazit E. et al..  2010.  Complete phenotypic recovery of an Alzheimer's disease model by a quinone-tryptophan hybrid aggregation inhibitor. PLoS One. 5(6):e11101.
Exner V., Alexandre C., Rosenfeldt G., Alfarano P., Nater M., Caflisch A., Gruissem W., Batschauer A., Hennig L..  2010.  A gain-of-function mutation of Arabidopsis cryptochrome1 promotes flowering. Plant Physiology. 154(4):1633-1645.
Huang D., Zhou T., Lafleur K., Nevado C., Caflisch A..  2010.  Kinase selectivity potential for inhibitors targeting the ATP binding site: A network analysis. Bioinformatics. 26(2):198-204.
Huang D., Caflisch A..  2010.  Library screening by fragment-based docking. Journal of Molecular Recognition. 23(2):183-193.
Friedman R., Caflisch A..  2010.  On the orientation of the catalytic dyad in aspartic proteases. Proteins. 78(6):1575-1582.
Messner S., Altmeyer M., Zhao H., Pozivil A., Roschitzki B., Gehrig P., Rutishauser D., Huang D., Caflisch A., Hottiger M.O.  2010.  PARP1 ADP-ribosylates lysine residues of the core histone tails. Nucleic Acids Research. 38(19):6350-6362.
2009
Convertino M., Pellarin R., Catto M., Carotti A., Caflisch A..  2009.  9,10-Anthraquinone hinders beta-aggregation: How does a small molecule interfere with Abeta-peptide amyloid fibrillation? Protein Science. 18(4):792-800.
Ekonomiuk D., Caflisch A..  2009.  Activation of the West Nile virus NS3 protease: Molecular dynamics evidence for a conformational selection mechanism. Protein Science. 18(5):1003-1111.
Paoli B., Seeber M., Backus E.HG, Ihalainen J.A, Hamm P., Caflisch A..  2009.  Bulky side chains and non-native salt bridges slow down the folding of a cross-linked helical peptide: A combined molecular dynamics and time-resolved infrared spectroscopy study. The Journal of Physical Chemistry B. 113(13):4435-4442.

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