Found 256 results
Zhou T., Caflisch A..  2010.  High-throughput virtual screening using quantum mechanical probes: Discovery of selective kinase inhibitors. ChemMedChem. 5(7):1007-1014.
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.
Vitalis A., Caflisch A..  2010.  Micelle-like architecture of the monomer ensemble of Alzheimer's amyloid-β peptide in aqueous solution and its implications for Aβ aggregation. Journal of Molecular Biology. 403(1):148-165.
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.
Zhou T., Huang D., Caflisch A..  2010.  Quantum mechanical methods for drug design. Current Topics in Medicinal Chemistry. 10(1):33-45.
Kaiser-Bunbury C.N, Muff S., Memmott J., Müller C.B, Caflisch A..  2010.  The robustness of pollination networks to the loss of species and interactions: a quantitative approach incorporating pollinator behaviour. Ecology Letters. 13(4):442-52.
Paoli B., Pellarin R., Caflisch A..  2010.  Slow folding of cross-linked alpha-helical peptides due to steric hindrance. The Journal of Physical Chemistry B. 114(5):2023-2027.
Friedman R., Pellarin R., Caflisch A..  2010.  Soluble protofibrils as metastable intermediates in simulations of amyloid fibril degradation induced by lipid vesicles. The Journal of Physical Chemistry Letters. 1(2):471-474.
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.
Friedman R., Pellarin R., Caflisch A..  2009.  Amyloid aggregation on lipid bilayers and its impact on membrane permeability. J. Mol. Biol.. 387(2):407-415.
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.
Brooks B.R, Brooks III C.L, Mackerell A.D, Nilsson L., Petrella R.J, Roux B., Won Y., Archontis G., Bartels C., Boresch S. et al..  2009.  CHARMM: The biomolecular simulation program. Journal of Computational Chemistry. 30(10):1545-1614.
Exner V., Aichinger E., Shu H., Wildhaber T., Alfarano P., Caflisch A., Gruissem W., Köhler C., Hennig L..  2009.  The chromodomain of LIKE HETEROCHROMATIN PROTEIN 1 is essential for H3K27me3 binding and function during Arabidopsis development. PLoS One. 4(4):e5335.
Zhou T., Caflisch A..  2009.  Data management system for distributed virtual screening. Journal of Chemical Information and Modeling. 49(1):145-152.
Ekonomiuk D., Su X.-C., Ozawa K., Bodenreider C., Lim S.P, Yin Z., Keller T.H, Beer D., Patel V., Otting G. et al..  2009.  Discovery of a non-peptidic inhibitor of west nile virus NS3 protease by high-throughput docking. PLoS Neglected Tropical Diseases. 3(1):e356.
Friedman R., Caflisch A..  2009.  Discovery of plasmepsin inhibitors by fragment-based docking and consensus scoring. ChemMedChem. 4(8):1317-1326.
Muff S., Caflisch A..  2009.  ETNA: Equilibrium transitions network and Arrhenius equation for extracting folding kinetics from REMD simulations. The Journal of Physical Chemistry B. 113(10):3218-3226.
Ekonomiuk D., Su X.-C., Ozawa K., Bodenreider C., Lim S.P, Otting G., Huang D., Caflisch A..  2009.  Flaviviral protease inhibitors identified by fragment-based library docking into a structure generated by molecular dynamics. Journal of Medicinal Chemistry. 52(15):4860-4868.
Bodenreider C., Beer D., Keller T.H, Sonntag S., Wen D., Yap L., Yau Y.H, Shochat S.G, Huang D., Zhou T. et al..  2009.  A fluorescence quenching assay to discriminate between specific and nonspecific inhibitors of dengue virus protease. Analytical Biochemistry. 395(2):195-204.
Guarnera E., Pellarin R., Caflisch A..  2009.  How does a simplified-sequence protein fold? Biophys J. 97(6):1737-1746.
Muff S., Caflisch A..  2009.  Identification of the protein folding transition state from molecular dynamics trajectories. Journal of Chemical Physics. 130(12):125104.
Su X.-C., Ozawa K., Yagi H., Lim S.P, Wen D., Ekonomiuk D., Huang D., Keller T.H, Sonntag S., Caflisch A. et al..  2009.  NMR study of complexes between low molecular mass inhibitors and the West Nile virus NS2B-NS3 protease. FEBS Journal. 276(15):4244-4255.