Biblio
Found 297 results
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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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2008. Multistep greedy algorithm identifies community structure in real-world and computer-generated networks. Physical Review E: Statistical, Nonlinear, and Soft Matter Physics. 78(2.2):026112.
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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. Pepsinogen-like activation intermediate of plasmepsin II revealed by molecular dynamics analysis. Proteins: Structure, Function, and Bioinformatics. 73(4):814-827.
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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. Complex network analysis of free-energy landscapes. Proceedings of the National Academy of Sciences of the United States of America. 104(6):1817-1822.
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2007. Computational analysis of the S. cerevisiae proteome reveals the function and cellular localization of the least and most amyloidogenic proteins. Proteins: Structure, Function, and Bioinformatics. 68(1):273-278.
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2007. Estimation of folding probabilities and Phi values from molecular dynamics simulations of reversible peptide folding. Protein Folding Protocols. :225-249.
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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. The protonation state of the catalytic aspartates in plasmepsin II. FEBS Letters. 581(21):4120-4124.
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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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2007. Wordom: A program for efficient analysis of molecular dynamics simulations. Bioinformatics. 23(19):2625-2627.
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2006. Automatic and efficient decomposition of two-dimensional structures of small molecules for fragment-based high-throughput docking. Journal of Medicinal Chemistry. 49(25):7384-7392.
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2006. Computational models for the prediction of polypeptide aggregation propensity. Current Opinion in Chemical Biology. 10(5):437-444.
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2006. In silico discovery of beta-secretase inhibitors. Journal of the American Chemical Society. 128(16):5436-5443.
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2006. Interpreting the aggregation kinetics of amyloid peptides. Journal of Molecular Biology. 360(4):882-892.
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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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2006. Network and graph analyses of folding free energy surfaces. Current Opinion in Structural Biology. 16(1):71-78.
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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. Unfolding transition state and intermediates of the tumor suppressor p16INK4a investigated by molecular dynamics simulations. Proteins: Structure, Function, and Bioinformatics. 64(1):178-192.
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2005. Change of the unbinding mechanism upon a mutation: A molecular dynamics study of an antibody-hapten complex. Protein Science. 14(10):2499-2514.
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2005. Discovery of cell-permeable non-peptide inhibitors of beta-secretase by high-throughput docking and continuum electrostatics calculations. Journal of Medicinal Chemistry. 48(16):5108-5111.