Śledź, P., & Caflisch, A. (2018). Protein structure-based drug design: From docking to molecular dynamics. Current Opinion in Structural Biology, 48, 93-102. https://doi.org/10.1016/j.sbi.2017.10.010 (Original work published)
Spiliotopoulos, D., Zhu, J., Wamhoff, E.-C., Deerain, N., Marchand, J.-R., Aretz, J., … Caflisch, A. (2017). Virtual screen to NMR (VS2NMR): Discovery of fragment hits for the CBP bromodomain. Bioorganic & Medicinal Chemistry Letters, 27(11), 2472-2478. https://doi.org/10.1016/j.bmcl.2017.04.001 (Original work published)
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)
Spiliotopoulos, D., & Caflisch, A. (2016). Fragment-based in silico screening of bromodomain ligands. Drug Discovery Today. Technologies, 19, 81-90. https://doi.org/10.1016/j.ddtec.2016.06.003 (Original work published 2016)
Huang, D., Rossini, E., Steiner, S., & Caflisch, A. (2014). Structured water molecules in the binding site of bromodomains can be displaced by cosolvent. ChemMedChem, 9(3), 573-579. https://doi.org/10.1002/cmdc.201300156 (Original work published 2014)
Steiner, S., Magno, A., Huang, D., & Caflisch, A. (2013). Does bromodomain flexibility influence histone recognition? FEBS Letters, 587(14), 2158-2163. https://doi.org/10.1016/j.febslet.2013.05.032 (Original work published)