Publications
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2002. Differential core histone binding behavior: RNA polymerase I promoter region vs 5S rDNA positioning DNA sequences. Cell Biochem. Biophys.. 37:1–13.
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2002. The direct correlation function in nematic liquid crystals from computer simulation. Comput. Phys. Commun.. 147:350–353.
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2002. DNA dynamics in a water drop without counterions. J. Am. Chem. Soc.. 124:14707–14715.
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2002. Effect of binding of Cd2+ on bacterial reaction center mutants: proton-transfer uses interdependent pathways. Biochemistry. 41:9132–9138.
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2002. Exploring the energy landscape of proteins: A characterization of the activation-relaxation technique. J. Chem. Phys.. 117:11379–11387.
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2002. Fluids confined by nanopatterned substrates of low symmetry. Mol. Phys.. 100:2971–2982.
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2002. Insight into protein topology from Monte Carlo simulations. J. Chem. Phys.. 117:3499–3503.
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2002. Molecular dynamics study of the uranyl extraction by tri-n-butylphosphate (TBP): Demixing of water/''oil''/TBP solutions with a comparison of supercritical CO2 and chloroform. J. Phys. Chem. B. 106:434–441.
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2002. New insights into the allosteric mechanism of human hemoglobin from molecular dynamics simulations. Biophys. J.. 82:3224–3245.
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2002. Spatial order in liquid crystals: Computer simulations of systems of ellipsoids. MORPHOLOGY OF CONDENSED MATTER: PHYSICS AND GEOMETRY OF SPATIALLY COMPLEX SYSTEMS. 600:172–186.
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2002. Structural modelling of the Sm-like protein Hfq from Escherichia coli. J. Mol. Biol.. 320:705–712.
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2002. The DMPC lipid phase transition influences differently the first and the second electron transfer reactions in bacterial reaction centers. Febs Lett.. 532:91–96.
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2002. Water rotational relaxation and diffusion in hydrated lysozyme. J. Am. Chem. Soc.. 124:6787–91.
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2003. Docking macromolecules with flexible segments. J. Comput. Chem.. 24:1910–20.
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2003. Exploring the folding pathways of proteins through energy landscape sampling: Application to Alzheimer's beta-amyloid peptide. Internet Electron. J. Mol. Des.. 2:564–577.
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2003. Exploring The Repertoire of RNA Secondary Motifs Using Graph Theory with Implications for RNA Design. Nuc. Acids Res.. 31:2926–2943.
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2003. Extending the structure of an ABC transporter to atomic resolution: Modeling and simulation studies of MsbA. Biochemistry. 42:3666–3673.
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2003. Fluid phase transitions at chemically heterogeneous, nonplanar solid substrates: Surface versus confinement effects. J. Chem. Phys.. 118:1453–1465.
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2003. Generating conformations for two zinc-binding sites of HIV-1 nucleocapsid protein from random conformations by a hierarchical procedure and polarizable force field. J. Phys. Chem. B. 107:4862–4870.
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2003. Geometry of the DNA strands within the RecA nucleofilament: role in homologous recombination. Q. Rev. Biophys.. 36:429–53.
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2003. Impact of the tail and mutations G131V and M129V on prion protein flexibility. Proteins-structure Function and Genetics. 51:258–265.
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2003. Linear response and electron transfer in complex biomolecules systems and Reaction Center Protein. J. Phys. Chem. B. 107:11208–11215.
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2003. Local structure in nematic and isotropic liquid crystals. J. Chem. Phys.. 119:1214–1222.
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2003. A molecular dynamics investigation of mono and dimeric states of the outer membrane enzyme OMPLA. J. Mol. Biol.. 331:177–189.