Biblio
Found 297 results
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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.
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1994. Molecular dynamics simulation of protein denaturation: solvation of the hydrophobic cores and secondary structure of barnase. Proceedings of the National Academy of Sciences of the United States of America. 91(5):1746-1750.
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1994. Molecular dynamics studies of protein and peptide folding and unfolding. The Protein Folding Problem and Tertiary Structure Prediction. :193-230.
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1993. Multiple copy simultaneous search and construction of ligands in binding sites: Application to inhibitors of HIV-1 aspartic proteinase. Journal of Medicinal Chemistry. 36(15):2142-2167.
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1992. Monte Carlo docking of oligopeptides to proteins. Proteins: Structure, Function, and Bioinformatics. 13(3):223-230.
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1992. Monte Carlo minimization with thermalization for global optimization of polypeptide conformations in Cartesian coordinate space. Proteins: Structure, Function, and Bioinformatics. 14(1):102-109.