Publications
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2001. Dynamics of hydration in hen egg white lysozyme. J. Mol. Biol.. 311:409–19.
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2001. Hydration and structural alterations of A-DNA. Implications for the accuracy of DNA replication. Cell. Mol. Biol. (noisy-le-grand). 47:815–822.
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2001. Internal coordinate phase space analysis of macromolecular systems. Comput. Theor. Polym. Sci.. 11:35–47.
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2001. Internal coordinate simulation method. Computational Biochemistry and Biophysics. :115–131.
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2001. Internal coordinate simulation method. Computational Biochemistry and Biophysics. :115–131.
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2001. Molecular dynamics of minimal B-DNA. J. Comput. Chem.. 22:457–467.
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2001. Molecular dynamics studies of sequence-directed curvature in bending locus of Trypanosome kinetoplast DNA. J. Biomol. Struct. Dyn.. 18:832–843.
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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. 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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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. 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. 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. Internal correlations in minor groove profiles of experimental and computed B-DNA conformations. J. Mol. Biol.. 290:373–377.
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1999. Symplectic integration of closed chain rigid body dynamics with internal coordinate equations of motion. J. Chem. Phys.. 111:1407–1414.
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1998. Accurate DNA dynamics without accurate long range electrostatics. J. Am. Chem. Soc.. 120:10928–10937.
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1998. Hydration and recognition of methylated CpG steps in DNA. Embo J.. 17:2709–2718.
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1998. Hydration and recognition of methylated CpG steps in DNA. Embo J.. 17:2709–2718.
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1998. Hierarchy of fast motions in protein dynamics. J. Phys. Chem. B. 102:473–479.
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1997. Common molecular dynamics algorithms revisited: Accuracy and optimal time steps of St\H ormer-leapfrog integrators. J. Comput. Phys.. 136:354–365.
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1997. Effect of cytosine methylation on DNA-DNA recognition at CpG steps. J. Mol. Biol.. 270:328–335.