Biblio
Found 295 results
Filters: Author is Caflisch, A. [Clear All Filters]
Activation of the West Nile virus NS3 protease: Molecular dynamics evidence for a conformational selection mechanism. Protein Science. 18(5):1003-1111.
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2009. Amyloid aggregation on lipid bilayers and its impact on membrane permeability. J. Mol. Biol.. 387(2):407-415.
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2009. Bulky side chains and non-native salt bridges slow down the folding of a cross-linked helical peptide: A combined molecular dynamics and time-resolved infrared spectroscopy study. The Journal of Physical Chemistry B. 113(13):4435-4442.
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2009. CHARMM: The biomolecular simulation program. Journal of Computational Chemistry. 30(10):1545-1614.
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2009. The chromodomain of LIKE HETEROCHROMATIN PROTEIN 1 is essential for H3K27me3 binding and function during Arabidopsis development. PLoS One. 4(4):e5335.
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2009. Data management system for distributed virtual screening. Journal of Chemical Information and Modeling. 49(1):145-152.
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2009. Discovery of a non-peptidic inhibitor of west nile virus NS3 protease by high-throughput docking. PLoS Neglected Tropical Diseases. 3(1):e356.
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2009. Discovery of plasmepsin inhibitors by fragment-based docking and consensus scoring. ChemMedChem. 4(8):1317-1326.
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2009. ETNA: Equilibrium transitions network and Arrhenius equation for extracting folding kinetics from REMD simulations. The Journal of Physical Chemistry B. 113(10):3218-3226.
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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.
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2009. A fluorescence quenching assay to discriminate between specific and nonspecific inhibitors of dengue virus protease. Analytical Biochemistry. 395(2):195-204.
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2009. How does a simplified-sequence protein fold? Biophys J. 97(6):1737-1746.
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2009. Identification of the protein folding transition state from molecular dynamics trajectories. Journal of Chemical Physics. 130(12):125104.
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2009. NMR study of complexes between low molecular mass inhibitors and the West Nile virus NS2B-NS3 protease. FEBS Journal. 276(15):4244-4255.
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2009. Predicting free energy changes using structural ensembles. Nat Methods. 6(1):3-4.
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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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2009. Alpha-Helix folding in the presence of structural constraints. Proceedings of the National Academy of Sciences of the United States of America. 105(28):9588-9593.
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2008. Characterization and further stabilization of designed ankyrin repeat proteins by combining molecular dynamics simulations and experiments. Journal of Molecular Biology. 375(3):837-854.
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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. A double-headed cathepsin B inhibitor devoid of warhead. Protein Science. 17(12):2145-2155.
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2008. Efficient modularity optimization by multistep greedy algorithm and vertex mover refinement. Physical Review E: Statistical, Nonlinear, and Soft Matter Physics. 77(4.2):046112.
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2008. FACTS: Fast analytical continuum treatment of solvation. Journal of Computational Chemistry. 29(5):701-715.
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2008. Fragment-based de novo ligand design by multiobjective evolutionary optimization. Journal of Chemical Information and Modeling. 48(3):679-690.
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2008. Kinetic analysis of molecular dynamics simulations reveals changes in the denatured state and switch of folding pathways upon single-point mutation of a beta-sheet miniprotein. Proteins: Structure, Function, and Bioinformatics. 70(4):1185-1195.
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