Unzue, A., Zhao, H., Lolli, G., Dong, J., Zhu, J., Zechner, M., … Nevado, C. (2016). The "gatekeeper" residue influences the mode of binding of acetyl indoles to bromodomains. Journal of Medicinal Chemistry, 59(7), 3087-3097. https://doi.org/10.1021/acs.jmedchem.5b01757 (Original work published)

Huang, D., & Caflisch, A. (2015). The roles of the conserved tyrosine in the β2-α2 loop of the prion protein. Prion, 9(6), 412-419. https://doi.org/10.1080/19336896.2015.1115944

Zhao, H., & Caflisch, A. (2014). Discovery of dual ZAP70 and Syk kinases inhibitors by docking into a rare C-helix-out conformation of Syk. Bioorganic & Medicinal Chemistry Letters, 24(6), 1523-1527. https://doi.org/10.1016/j.bmcl.2014.01.083 (Original work published)

Zhao, H., & Caflisch, A. (2013). Discovery of ZAP70 inhibitors by high-throughput docking into a conformation of its kinase domain generated by molecular dynamics. Bioorganic & Medicinal Chemistry Letters, 23(20), 5721-5726. https://doi.org/10.1016/j.bmcl.2013.08.009 (Original work published)

Rennebaum, S., & Caflisch, A. (2012). Inhibition of interdomain motion in g-actin by the natural product latrunculin: A molecular dynamics study. Proteins: Structure, Function, and Bioinformatics, 80(8), 1998-2008. https://doi.org/10.1002/prot.24088 (Original work published 2012)

Ganesan, R., Jelaković, S., Mittl, P. R. E., 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. https://doi.org/10.1107/S1744309111018604 (Original work published)

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. https://doi.org/10.1016/j.jmb.2010.08.003 (Original work published)

Exner, V., Aichinger, E., Shu, H., Wildhaber, T., Alfarano, P., Caflisch, A., … 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. https://doi.org/10.1371/journal.pone.0005335 (Original work published 2009)

Guarnera, E., Pellarin, R., & Caflisch, A. (2009). How does a simplified-sequence protein fold? Biophys J, 97(6), 1737-1746. https://doi.org/10.1016/j.bpj.2009.06.047 (Original work published)

Paoli, B., Seeber, M., Backus, E. H. G., 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. https://doi.org/10.1021/jp810431s (Original work published)