Biblio

Found 14 results
Filters: Author is Caflisch, A. and Keyword is Molecular Structure  [Clear All Filters]
2017
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.
2016
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.
Zhu J., Caflisch A..  2016.  Twenty crystal structures of bromodomain and PHD finger containing protein 1 (BRPF1)/ligand complexes reveal conserved binding motifs and rare interactions. Journal of Medicinal Chemistry. 59(11):5555-5561.
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.
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.
2011
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.
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.
Huang D., Caflisch A..  2010.  Library screening by fragment-based docking. Journal of Molecular Recognition. 23(2):183-193.
2008
Dey F., Caflisch A..  2008.  Fragment-based de novo ligand design by multiobjective evolutionary optimization. Journal of Chemical Information and Modeling. 48(3):679-690.
Kolb P., Kipouros C.B, Huang D., Caflisch A..  2008.  Structure-based tailoring of compound libraries for high-throughput screening: Discovery of novel EphB4 kinase inhibitors. Proteins: Structure, Function, and Bioinformatics. 73(1):11-18.
2006
Kolb P., Caflisch A..  2006.  Automatic and efficient decomposition of two-dimensional structures of small molecules for fragment-based high-throughput docking. Journal of Medicinal Chemistry. 49(25):7384-7392.
1996
Caflisch A..  1996.  Computational combinatorial ligand design: application to human α-thrombin. Journal of Computer-Aided Molecular Design. 10(5):372-396.
1994
Caflisch A., Karplus M..  1994.  Molecular dynamics simulation of protein denaturation: solvation of the hydrophobic cores and secondary structure of barnase. Proceedings of the National Academy of Sciences of the United States of America. 91(5):1746-1750.