Biblio
Found 297 results
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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.
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2001. Native topology or specific interactions: What is more important for protein folding? Journal of Molecular Biology. 306(4):837-850.
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2001. Role of native topology investigated by multiple unfolding simulations of four SH3 domains. Journal of Molecular Biology. 309(1):285-298.
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2001. Structure-based ligand design by a build-up approach and genetic algorithm search in conformational space. Journal of Computational Chemistry. 22(16):1956–1970.
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2000. Computer simulations of protein folding by targeted molecular dynamics. Proteins: Structure, Function, and Bioinformatics. 39(3):252-260.
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2000. Design of dimerization inhibitors of HIV-1 aspartic proteinase: A computer-based combinatorial approach. Journal of Computer-Aided Molecular Design. 14(2):161-179.
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2000. Folding simulations of a three-stranded antiparallel β-sheet peptide. Proceedings of the National Academy of Sciences of the United States of America. 97(20):10780-10785.
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2000. Free energy surface of the helical peptide Y(MEARA)6. The Journal of Physical Chemistry B. 104(43):10080-10086.
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2000. Targeted molecular dynamics simulations of protein unfolding. The Journal of Physical Chemistry B. 104(18):4511-4518.
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2000. Thermodynamics and kinetics of folding of two model peptides investigated by molecular dynamics simulations. The Journal of Physical Chemistry B. 104(20):5000-5010.