Biblio
Found 10 results
Filters: Author is Apostolakis, J. [Clear All Filters]
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. Computer simulations of protein folding by targeted molecular dynamics. Proteins: Structure, Function, and Bioinformatics. 39(3):252-260.
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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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2000. 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. 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. 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. Docking small ligands in flexible binding sites. Journal of Computational Chemistry. 19(1):21–37.
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1998. Continuum electrostatic energies of macromolecules in aqueous solutions. The Journal of Physical Chemistry A. 101(43):8098-8106.
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1997.