Biblio
Found 57 results
Filters: Keyword is Humans and Author is Caflisch, A. [Clear All Filters]
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2013. Optimization of inhibitors of the tyrosine kinase EphB4. 2. Cellular potency improvement and binding mode validation by X-ray crystallography. Journal of Medicinal Chemistry. 56(1):84-96.
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2012. Discovery of tyrosine kinase inhibitors by docking into an inactive kinase conformation generated by molecular dynamics. ChemMedChem. 7(11):1983-1990.
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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.
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2012. Phenylalanine assembly into toxic fibrils suggests amyloid etiology in phenylketonuria. Nature Chemical Biology. 8(8):701-706.
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2011. Disordered binding of small molecules to Aβ(12-28). The Journal of Biological Chemistry. 286(48):41578-41588.
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2011. Dynamics in the active site of β-secretase: A network analysis of atomistic simulations. Biochemistry. 50(43):9328-9339.
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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.
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2011. Small molecule binding to proteins: Affinity and binding/unbinding dynamics from atomistic simulations. ChemMedChem. 6(9):1578-80.
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2010. Complete phenotypic recovery of an Alzheimer's disease model by a quinone-tryptophan hybrid aggregation inhibitor. PLoS One. 5(6):e11101.
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2010. High-throughput virtual screening using quantum mechanical probes: Discovery of selective kinase inhibitors. ChemMedChem. 5(7):1007-1014.
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2010. Kinase selectivity potential for inhibitors targeting the ATP binding site: A network analysis. Bioinformatics. 26(2):198-204.
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2010. Library screening by fragment-based docking. Journal of Molecular Recognition. 23(2):183-193.
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2010. On the orientation of the catalytic dyad in aspartic proteases. Proteins. 78(6):1575-1582.
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2010. PARP1 ADP-ribosylates lysine residues of the core histone tails. Nucleic Acids Research. 38(19):6350-6362.
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2009. 9,10-Anthraquinone hinders beta-aggregation: How does a small molecule interfere with Abeta-peptide amyloid fibrillation? Protein Science. 18(4):792-800.
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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.
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2008. Designed armadillo repeat proteins as general peptide-binding scaffolds: Consensus design and computational optimization of the hydrophobic core. Journal of Molecular Biology. 376(5):1282-1304.
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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.
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2008. Is quantum mechanics necessary for predicting binding free energy? Journal of Medicinal Chemistry. 51(14):4280-4288.
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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.
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2007. Factor XIII activation peptide is released into plasma upon cleavage by thrombin and shows a different structure compared to its bound form. Thrombosis and Haemostasis. 97(6):890-898.
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2007. Pathways and intermediates of amyloid fibril formation. Journal of Molecular Biology. 374(4):917-924.
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2007. Ser170 controls the conformational multiplicity of the loop 166-175 in prion proteins: Implication for conversion and species barrier. FASEB J. 21(12):3279-3287.
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2006. A molecular dynamics approach to the structural characterization of amyloid aggregation. Journal of Molecular Biology. 357(4):1306-1321.
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2005. Functional plasticity in the substrate binding site of beta-secretase. Structure. 13(10):1487-1498.