Biblio
Found 29 results
Filters: Keyword is Kinetics and Author is Caflisch, A. [Clear All Filters]
Specific inhibition of β-secretase processing of the Alzheimer disease amyloid precursor protein. Cell Reports. 14(9):2127-2141.
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2016. Equilibrium sampling approach to the interpretation of electron density maps. Structure. 22(1):156-167.
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2014. Kinetic response of a photoperturbed allosteric protein. Proceedings of the National Academy of Sciences of the United States of America. 110(29):11725-11730.
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2013. Small molecule binding to proteins: Affinity and binding/unbinding dynamics from atomistic simulations. ChemMedChem. 6(9):1578-80.
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2011. Surfactant effects on amyloid aggregation kinetics. Journal of Molecular Biology. 414(2):303-312.
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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.
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2011. Amyloid fibril polymorphism is under kinetic control. Journal of the American Chemical Society. 132(42):14960-14970.
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2010. Free energy surfaces from single-distance information. The Journal of Physical Chemistry B. 114(46):15227-15235.
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2010. Slow folding of cross-linked alpha-helical peptides due to steric hindrance. The Journal of Physical Chemistry B. 114(5):2023-2027.
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2010. 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. 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. How does a simplified-sequence protein fold? Biophys J. 97(6):1737-1746.
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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. 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. A double-headed cathepsin B inhibitor devoid of warhead. Protein Science. 17(12):2145-2155.
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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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2008. One-dimensional barrier-preserving free-energy projections of a beta-sheet miniprotein: New insights into the folding process. The Journal of Physical Chemistry B. 112(29):8701-8714.
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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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2008. Interpreting the aggregation kinetics of amyloid peptides. Journal of Molecular Biology. 360(4):882-892.
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2006. Sequential unfolding of individual helices of bacterioopsin observed in molecular dynamics simulations of extraction from the purple membrane. Biophysical Journal. 91(9):3276-3284.
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2006. Functional plasticity in the substrate binding site of beta-secretase. Structure. 13(10):1487-1498.
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2005. Phi-value analysis by molecular dynamics simulations of reversible folding. Proceedings of the National Academy of Sciences of the United States of America. 102(3):628-633.
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2005. The folding and dimerization of HIV-1 protease: Evidence for a stable monomer from simulations. Journal of Molecular Biology. 340(1):67-79.
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2004. Replica exchange molecular dynamics simulations of amyloid peptide aggregation. Journal of Chemical Physics. 121(21):10748-10756.
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