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Number of items: 15.

Zhao, H; Huang, D (2011). Hydrogen bonding penalty upon ligand binding. PLoS ONE, 6(6):e19923.

Huang, D; Caflisch, A (2011). Small molecule binding to proteins: affinity and binding/unbinding dynamics from atomistic simulations. ChemMedChem, 6(9):1578-1580.

Huang, D; Caflisch, A (2011). The free energy landscape of small molecule unbinding. PLoS Computational Biology, 7(2):e1002002.

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.

Huang, D; Caflisch, A (2010). Library screening by fragment-based docking. Journal of Molecular Recognition, 23(2):183-193.

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.

Zhou, T; Huang, D; Caflisch, A (2010). Quantum mechanical methods for drug design. Current Topics in Medicinal Chemistry, 10(1):33-45.

Ekonomiuk, D; Su, X-C; Ozawa, K; Bodenreider, C; Lim, S P; Yin, Z; Keller, T H; Beer, D; Patel, V; Otting, G; Caflisch, A; Huang, D (2009). Discovery of a non-peptidic inhibitor of west nile virus NS3 protease by high-throughput docking. PLoS Neglected Tropical Diseases, 3(1):e356.

Bodenreider, C; Beer, D; Keller, T H; Sonntag, S; Wen, D; Yap, L; Yau, Y H; Shochat, S G; Huang, D; Zhou, T; Caflisch, A; Su, X C; Ozawa, K; Otting, G; Vasudevan, S G; Lescar, J; Lim, S P (2009). A fluorescence quenching assay to discriminate between specific and nonspecific inhibitors of dengue virus protease. Analytical Biochemistry, 395(2):195-204.

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.

Su, X C; Ozawa, K; Yagi, H; Lim, S P; Wen, D; Ekonomiuk, D; Huang, D; Keller, T H; Sonntag, S; Caflisch, A; Vasudevan, S G; Otting, G (2009). NMR study of complexes between low molecular mass inhibitors and the West Nile virus NS2B-NS3 protease. FEBS Journal, 276(15):4244-4255.

Lafleur, K; Huang, D; Zhou, T; Caflisch, A; Nevado, C (2009). Structure-based optimization of potent and selective inhibitors of the tyrosine kinase erythropoietin producing human hepatocellular carcinoma receptor B4 (EphB4). Journal of Medicinal Chemistry, 52(20):6433-6446.

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, 73(1):11-8.

Kolb, P; Huang, D; Dey, F; Caflisch, A (2008). Discovery of kinase inhibitors by high-throughput docking and scoring based on a transferable linear interaction energy model. Journal of Medicinal Chemistry, 51(5):1179-1188.

Zhou, T; Huang, D; Caflisch, A (2008). Is quantum mechanics necessary for predicting binding free energy? Journal of medicinal chemistry, 51(14):4280-4288.

This list was generated on Wed Nov 22 12:42:51 2017 CET.