Biblio
Found 256 results
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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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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. 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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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. 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. 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. Performance characterization of a molecular dynamics code on PC clusters: Is there any easy parallelism in CHARMM? Parallel and Distributed Processing Symposium, Proceedings International (IPDPS 2002).
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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.
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2001. Efficient electrostatic solvation model for protein-fragment docking. Proteins: Structure, Function, and Bioinformatics. 42(2):256-268.
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2001. An evolutionary approach for structure-based design of natural and non-natural peptidic ligands. Combinatorial Chemistry & High Throughput Screening. 4(8):661-673.
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2001. Fast continuum electrostatics methods for structure-based ligand docking. Combinatorial Library Design and Evaluation. :197-231.
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2001. Flexibility of the murine prion protein and its Asp178Asn mutant investigated by molecular dynamics simulations. Journal of Molecular Graphics and Modelling. 20(2):169-182.
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2001. Forces and energetics of hapten-antibody dissociation: A biased molecular dynamics simulation study. Journal of Molecular Biology. 314(3):589-605.
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2001. Fragment-based flexible ligand docking by evolutionary optimization. Biological Chemistry. 382(9):1365-1372.
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2001. Hydrophobicity and functionality maps of farnesyltransferase. Journal of Molecular Graphics and Modelling. 19(3-4):307-317.