2004

Year 2004
  1. R. Spezia, C. Zazza, A. Palma, A. Amadei and M. Aschi A DFT study of the long-lying singlet excited states of the all-trans peridinin in vacuo J. Chem. Phys. A 108, 6763-6770 (2004).icona-pdf
  2. D. Floeck, I. Daidone and A. Di Nola . A Molecular Dynamics Study of Acylphosphatase in aggregation promoting conditions: The Influence of TFE/water solvent. Biopolymers. 75, 491 - 496 (2004) .icona-pdf
  3. V. M. Coiro, A. Di Nola, M. A. Vanoni, M. Aschi, A. Coda, B. Curti and D. Roccatano Molecular dynamics simulation of the interaction between the complex iron-sulfur flavoprotein glutamate synthase and its substrates. Protein Sci. 13, 2979 - 2991 (2004).icona-pdf
  4. M. D'Alessandro, M. Aschi, M. Paci, A. Di Nola and A. Amadei Theoretical modeling of enzyme reactions chemistry: the electron transfer of the reduction mechanism in CuZn Superoxide Dismutase. J. Phys. Chem. B 108(41) 16255-16260 (2004).icona-pdf
  5. A. Amadei, D'Alessandro and M. Aschi Statistical mechanical modeling of chemical reactions in complex systems: the reaction free energy surface. J. Phys. Chem.B 108(41), 16250-16254 (2004).icona-pdf
  6. I. Daidone, D. Roccatano and S. Hayward. Investigating the accessibility of the closed domain conformation of citrate synthase using essential dynamics sampling J. Mol. Biol. 339(3) 515-525 (2004).icona-pdf
  7. M. D'Alessandro, M. Paci and A. Amadei Characterization of the conformational behavior of peptide Contryphan Vn: a theoretical study. Biopolymers. 74(6), 448-456 (2004).

  8. D. Roccatano, A. Di Nola and A. Amadei A theoretical model for folding/unfolding thermodynamics of single domain proteins based on the quasi-Gaussian entropy theory. J. Chem. Phys. 108(18), 5756-5762 (2004).icona-pdf
  9. M. D'Abramo, M. D'Alessandro and A. Amadei On the use of the quasi Gaussian entropy theory in the study of simulated dilute solutions J. Chem. Phys. 120, 5526-5531 (2004).icona-pdf
  10. C. Bossa, M. Anselmi, D. Roccatano, A. Amadei, B. Vallone, M. Brunori and A. Di Nola. Extended molecular dynamics simulation of the Carbon Monoxide migration in sperm whale Myoglobin Biophys. J. 86, 3855-3862 (2004).

  11. M. Aschi, C. Zazza, R. Spezia, C. Bossa, A. Di Nola, M. Paci and A. Amadei Conformational fluctuations and electronic properties in Myoglobin. J. Comput. Chem. 7, 974-984 (2004).

  12. I. Daidone, F. Simona, D. Roccatano, R. A. Broglia, G. Tiana, G. Colombo and A. Di Nola β-Hairpin conformation of fibrillogenic peptides: Structure and a-β transition mechanism revealed by molecular dynamics simulations. Proteins: Structure, Function, and Genetics. 57(1), 198- 204 (2004).icona-pdf

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