Biblio
Found 59 results
Filters: Keyword is Computer Simulation [Clear All Filters]
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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. FACTS: Fast analytical continuum treatment of solvation. Journal of Computational Chemistry. 29(5):701-715.
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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. 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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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. Wordom: A program for efficient analysis of molecular dynamics simulations. Bioinformatics. 23(19):2625-2627.
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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. A molecular dynamics approach to the structural characterization of amyloid aggregation. Journal of Molecular Biology. 357(4):1306-1321.
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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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2005. 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. Spontaneous formation of detergent micelles around the outer membrane protein OmpX. Biophysical Journal. 88(5):3191-3204.
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2004. Formation of the folding nucleus of an SH3 domain investigated by loosely coupled molecular dynamics simulations. Biophysical Journal. 86(3):1691-1701.
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2004. Membrane localization and flexibility of a lipidated ras peptide studied by molecular dynamics simulations. Journal of the American Chemical Society. 126(46):15277-15286.
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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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2004. The role of aromaticity, exposed surface, and dipole moment in determining protein aggregation rates. Protein Science. 13(7):1939-1941.
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2003. Analysis of the distributed computing approach applied to the folding of a small β peptide. Proceedings of the National Academy of Sciences of the United States of America. 100(14):8217-8222.
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2003. Fast protein folding on downhill energy landscape. Protein Science. 12(8):1801-1803.
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2002. Calculation of protein ionization equilibria with conformational sampling: pKa of a model leucine zipper, GCN4 and barnase. Proteins: Structure, Function, and Bioinformatics. 46(1):41-60.
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2002. Evaluation of a fast implicit solvent model for molecular dynamics simulations.. Proteins: Structure, Function, and Bioinformatics. 46(1):24-33.
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2002. Molecular dynamics simulations of protein folding from the transition state. Proceedings of the National Academy of Sciences of the United States of America. 99(10):6719-6724.
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2002. Weak temperature dependence of the free energy surface and folding pathways of structured peptides.. Proteins: Structure, Function, and Bioinformatics. 47(3):305-314.