Biblio
Found 280 results
Filters: Author is Caflisch, A. [Clear All Filters]
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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.
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1999. Calculation of conformational transitions and barriers in solvated systems: Application to the alanine dipeptide in water. The Journal of Chemical Physics. 110(4):2099-2108.
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1999. Comment on the validation of continuum electrostatics models. Journal of Computational Chemistry. 20(14):1533–1536.
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1999. Computational ligand design. Combinatorial Chemistry & High Throughput Screening. 2(2):91-104.
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1999. Exhaustive docking of molecular fragments with electrostatic solvation. Proteins: Structure, Function, and Bioinformatics. 37(1):88-105.
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1999. Hydrophobicity at the surface of proteins. Proteins: Structure, Function, and Bioinformatics. 37(4):565-755.
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1999. Solution conformation of phakellistatin 8 investigated by molecular dynamics simulations.. Journal of Molecular Graphics and Modelling. 17(1):19-27.
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1999. Structural details of urea binding to barnase: A molecular dynamics analysis. Structure. 7(5):477-488.
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1998. Comparison of a GB solvation model with explicit solvent simulations: Potentials of mean force and conformational preferences of alanine dipeptide and 1,2-dichloroethane. The Journal of Physical Chemistry B. 102(18):3637-3641.
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1998. Computer-aided design of thrombin inhibitors. News in Physiological Science. 13:182-189.
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1998. Docking small ligands in flexible binding sites. Journal of Computational Chemistry. 19(1):21–37.
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1997. Continuum electrostatic energies of macromolecules in aqueous solutions. The Journal of Physical Chemistry A. 101(43):8098-8106.
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1997. Docking by Monte Carlo minimization with a solvation correction: Application to an FKBP—substrate complex. Journal of Computational Chemistry. 18(6):723–743.
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1997. Structure-based combinatorial ligand design. Structure-Based Drug Design. :541-558.
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1996. Computational combinatorial ligand design: application to human α-thrombin. Journal of Computer-Aided Molecular Design. 10(5):372-396.
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1995. Acid and thermal denaturation of barnase investigated by molecular dynamics simulations.. Journal of Molecular Biology. 252(5):672-708.
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1995. Computational combinatorial chemistry for de novo ligand design: Review and assessment. Perspectives in Drug Discovery and Design. 3(1):51-84.
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1995. Protein dynamics: From the native to the unfolded state and back again. Modelling of Biomolecular Structures and Mechanisms. :69-84.