Biblio
Found 291 results
Filters: Author is Caflisch, A. [Clear All Filters]
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. Prediction of aggregation rate and aggregation-prone segments in polypeptide sequences. Protein Science. 14(10):2723-2734.
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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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2005. Automated docking of highly flexible ligands by genetic algorithms: A critical assessment. Journal of Computational Chemistry. 25(3):412-422.
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2004. Efficient evaluation of binding free energy using continuum electrostatics solvation. Journal of Medicinal Chemistry. 47(23):5791-5797.
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2004. 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. 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. The protein folding network. Journal of Molecular Biology. 342(1):299-306.
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2004. Protein folding: Simple models for a complex process. Structure. 12(10):1750-1752.
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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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2004. The role of flexibility and hydration on the sequence-specific DNA recognition by the Tn916 integrase protein: A molecular dynamics analysis. Journal of Molecular Recognition. 17(2):120-131.
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2004. 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. Combining task- and data parallelism to speed up protein folding on a desktop grid platform. Proceedings of the 3rd IEEE/ACM International Symposium on Cluster Computing and the Grid (CCGrid 2003).
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2003. Efficient evaluation of the effective dielectric function of a macromolecule in aqueous solution. Journal of Computational Chemistry. 24(15):1936-1949.
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2003. Fast protein folding on downhill energy landscape. Protein Science. 12(8):1801-1803.
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2003. Flexibility of monomeric and dimeric HIV-1 protease. The Journal of Physical Chemistry B. 107(13):3068-3079.
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2003. Folding for binding or binding for folding? Trends in Biotechnology. 21(10):423-425.
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2003. Replica exchange molecular dynamics simulations of reversible folding. The Journal of Chemical Physics. 119(7):4035-4042.
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2003. The role of side-chain interactions in the early steps of aggregation: Molecular dynamics simulations of an amyloid-forming peptide from the yeast prion Sup35. Proceedings of the National Academy of Sciences of the United States of America. 100(9):5154-5159.
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2003. A sphere-based model for the electrostatics of globular proteins. Journal of the American Chemical Society. 125(15):4600-4608.
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2003. 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. Hydrophobicity maps and docking of molecular fragments with solvation. Virtual Screening: An Alternative or Complement to High Throughput Screening? . 20:145-169.
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2002.