Publications
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2001. Molecular Dynamics Study of Spherical Aggregates of Chain Molecules at Different Degrees of Hydrophilicity in Water Solution. Langmuir. 17:5103–5110.
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2001. Sampling activated mechanisms in proteins with the activation-relaxation technique. Journal of Molecular Graphics \& Modelling. 19:78–86.
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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.
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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.
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2000. Ab initio polypeptide structure prediction. Theor. Chem. Acc.. 104:1–6.
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2000. Calix[4]arenes as selective extracting agents. An NMR dynamic and conformational investigation of the lanthanide(III) and thorium(IV) complexes. Inorg. Chem.. 39:2033–2041.
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2000. Cation coordination by calix[4]arenes bearing amide and/or phosphine oxide pendant groups: how many arms are needed to bind Li+ vs. Na+? A combined NMR and molecular dynamics study Journal of the Chemical Society-perkin Transactions 2. :1315–1321.
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2000. Complexation of M3+ lanthanide cations by calix[4]arene-CMPO ligands: A molecular dynamics study in methanol solution and at a water/chloroform interface. Supramol. Chem.. 12:27+.
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2000. Dependence of NMR isotropic shift averages and nuclear shielding tensors on the internal rotation of the functional group X about the C-X bond in seven simple vinylic derivatives H2C=CH-X. Mol. Phys.. 98:329–342.
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2000. Generating ensemble averages for small proteins from extended conformations by Monte Carlo simulations. Phys. Rev. Lett.. 85:206–209.
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2000. Interaction of trivalent lanthanide cations with phosphoryl derivatives, amide, anisole, pyridine and triazine ligands: a quantum mechanics study. J. Alloys Compd.. 303:104–111.
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2000. Interfacial features of assisted liquid-liquid extraction of uranyl and cesium salts: a molecular dynamics investigation. ACS Symposium Series 757. :71–85.
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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.
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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.
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2000. Predicting helical hairpins from sequences by Monte Carlo simulations. J. Comput. Chem.. 21:582–589.
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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.
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2000. Theoretical studies of the possible origin of intrinsic static bends in double helical DNA. J. Am. Chem. Soc.. 122:12778–12785.
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1999. Ab initio prediction of polypeptide structure from its sequence. Comput. Phys. Commun.. 122:139–140.
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1999. DNA structure and polymerase fidelity. J. Mol. Biol.. 293:835–853.
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1999. From polypeptide sequences to structures using Monte Carlo simulations and an optimized potential. J. Chem. Phys.. 111:2301–2310.
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1999. Internal correlations in minor groove profiles of experimental and computed B-DNA conformations. J. Mol. Biol.. 290:373–377.
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1999. Left-handed DNA crossovers. Implications for DNA-DNA recognition and structural alterations. J. Biomol. Struct. Dyn.. 16:775–785.
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1999. A molecular model for RecA-promoted strand exchange via parallel triple-stranded helices. Biophys. J.. 77:1562–76.