Biblio
Found 284 results
Filters: Author is Caflisch, A. [Clear All Filters]
Editorial overview: Folding and binding: In silico, in vitro and in cellula.. Current Opinion in Structural Biology. 48(48):iv-vii.
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2018. In silico fragment-based drug design with SEED. European Journal of Medicinal Chemistry. 156:907-917.
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2018. In silico identification of JMJD3 demethylase inhibitors. Journal of Chemical Information and Modeling. 58(10):2151–2163.
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2018. Iriomoteolides: novel chemical tools to study actin dynamics. Chemical Science. 9(15):3793-3802.
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2018. Protein structure-based drug design: From docking to molecular dynamics. Current Opinion in Structural Biology. 48:93-102.
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2018. Serotonin uptake is required for Rac1 activation in Kras-induced acinar-to-ductal metaplasia in the pancreas. Journal of Pathology. 246(3):352-365.
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2018. Structural analysis of small molecule binding to the BAZ2A and BAZ2B bromodomains. ChemMedChem. 13(14):1479-1487.
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2018. Structure-based discovery of selective BRPF1 bromodomain inhibitors. European Journal of Medicinal Chemistry. (155):337-352.
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2018. Amyloid β fibril elongation by monomers involves disorder at the tip. Journal of Chemical Theory and Computation. 13(10):5117-5130.
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2017. The ATAD2 bromodomain binds different acetylation marks on the histone H4 in similar fuzzy complexes. The Journal of Biological Chemistry. 292(40):16734-16745.
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2017. Discovery of BAZ2A bromodomain ligands. European Journal of Medicinal Chemistry. 139:564-572.
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2017. Discovery of inhibitors of four bromodomains by fragment-anchored ligand docking. Journal of Chemical Information and Modeling. 57(10):2584-2597.
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2017. Focused conformational sampling in proteins.. Journal of Chemical Physics. 147(19):195102.
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2017. N,N dimethylacetamide a drug excipient that acts as bromodomain ligand for osteoporosis treatment. Scientific Reports. 7:42108.
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2017. Proteomic analyses identify ARH3 as a serine mono-ADP-ribosylhydrolase.. Nature Communications. 8(1):2055.
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2017. Reducing the flexibility of type II dehydroquinase for inhibition: A fragment-based approach and molecular dynamics study. ChemMedChem. 12(18):1512-1524.
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2017. Virtual screen to NMR (VS2NMR): Discovery of fragment hits for the CBP bromodomain. Bioorganic & Medicinal Chemistry Letters. 27(11):2472-2478.
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2017. Computationally designed armadillo repeat proteins for modular peptide recognition. Journal of Molecular Biology. 428(22):4467-4489.
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2016. Correction to "Concurrent cooperativity and substrate inhibition in the epoxidation of carbamazepine by cytochrome P450 3A4 active site mutants inspired by molecular dynamics simulations". Biochemistry. 55(39):5647.
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2016. Data publication with the structural biology data grid supports live analysis. Nature Communications. 7:10882.
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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.
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2016. Discovery of CREBBP bromodomain inhibitors by high-throughput docking and hit optimization guided by molecular dynamics. Journal of Medicinal Chemistry. 59(4):1340-1349.
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2016. Dynamic Microfluidic Control of Supramolecular Peptide Self-Assembly. Nature Communications. 7:13190.
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2016. Fragment-based design of selective nanomolar ligands of the CREBBP bromodomain. Journal of Medicinal Chemistry. 59(4):1350-1356.
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2016. Fragment-based in silico screening of bromodomain ligands. Drug Discovery Today. Technologies. 19:81-90.
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