Publications
] .
2000. M3+ lanthanide cation solvation by acetonitrile: The role of cation size, counterions, and polarization effects investigated by molecular dynamics and quantum mechanical simulations. J. Phys. Chem. A. 104:7659–7671.
.
2000. A mechanism for RecA-promoted sequence homology recognition and strand exchange between single-stranded DNA and duplex DNA, via triple-helical intermediates. J. Biomol. Struct. Dyn.. :147–153.
.
2000. Predicting helical hairpins from sequences by Monte Carlo simulations. J. Comput. Chem.. 21:582–589.
.
2000. Separation of radioactive cations by liquid-liquid extraction: computer simulations of water / oil solutions of salts and ionophores. Proceedings of the Euradwaste 1999 conference. :390–393.
.
2000. Theoretical studies of the possible origin of intrinsic static bends in double helical DNA. J. Am. Chem. Soc.. 122:12778–12785.
.
2001. Convergent evolution of MutS and topoisomerase II for clamping DNA crossovers and stacked Holliday junctions. J. Biomol. Struct. Dyn.. 19:215–218.
.
2001. The chloroform TBP aqueous nitric acid interfacial system: a molecular dynamics investigation. J. Mol. Liq.. 90:1–9.
.
2001. Computer simulations aimed at structure prediction of supersecondary motifs in proteins. Proteins-structure Function and Genetics. 45:159–166.
.
2001. Dynamics of hydration in hen egg white lysozyme. J. Mol. Biol.. 311:409–19.
.
2001. Elastic constants from direct correlation functions in nematic liquid crystals: A computer simulation study. J. Chem. Phys.. 115:7227–7234.
.
2001. Evidence that the 127-164 region of prion proteins has two equi-energetic conformations with beta or alpha features. Biophys. J.. 81:1657–1665.
.
2001. Hydration and structural alterations of A-DNA. Implications for the accuracy of DNA replication. Cell. Mol. Biol. (noisy-le-grand). 47:815–822.
.
2001. Induction-independent recruitment of CREB-binding protein to the c-fos serum response element through interactions between the bromodomain and Elk-1. J. Biol. Chem.. 276:5213–5221.
.
2001. Internal coordinate phase space analysis of macromolecular systems. Comput. Theor. Polym. Sci.. 11:35–47.
.
2001. Internal coordinate simulation method. Computational Biochemistry and Biophysics. :115–131.
.
2001. Lanthanide cation binding to a phosphoryl-calix[4]arene: the importance of solvent and counterions investigated by molecular dynamics and quantum mechanical simulations. Phys. Chem. Chem. Phys.. 3:1317–1325.
.
2001. Molecular dynamics of minimal B-DNA. J. Comput. Chem.. 22:457–467.
.
2001. Molecular dynamics studies of sequence-directed curvature in bending locus of Trypanosome kinetoplast DNA. J. Biomol. Struct. Dyn.. 18:832–843.
.
2001. Molecular Dynamics Study of Spherical Aggregates of Chain Molecules at Different Degrees of Hydrophilicity in Water Solution. Langmuir. 17:5103–5110.
.
2001. Sampling activated mechanisms in proteins with the activation-relaxation technique. Journal of Molecular Graphics \& Modelling. 19:78–86.
.
2001. Sheep prion protein synthetic peptide spanning helix 1 and beta-strand 2 (residues 142-166) shows beta-hairpin structure in solution. J. Biol. Chem.. 276:46364–46370.
.
2001. TBP at the water-oil interface: The effect of TBP concentration and water acidity investigated by molecular dynamics simulations. J. Phys. Chem. B. 105:11131–11141.
.
2002. Analysis of Protein Sequence/Structure Similarity Relationships. Biophys. J.. 83:2781–2791.
.
2002. Cd2+ binding effect on bacterial reaction center mutants: The proton penetration involves interdependent pathways. BIOPHYSICAL JOURNAL. 82:518A-518A.
.
2002. Comparative bending dynamics in DNA with and without regularly repeated adenine tracts. Phys. Rev. E. 66:011917.