Year 2011
  1. M. Aschi, R. Zappacosta, P. De Maria, G. Siani, A. Fontana and A. Amadei. Entropy-energy balance in base catalyzed keto-enol interconversion: A joint theoretical and experimental investigation. International Journal of quantum chemistry 111 1293-1305 (2011).

  2. M. Anselmi, A. Di Nola and A. Amadei. The effects of the L29F mutation on the ligand migration kinetics in crystallized myoglobin as revealed by molecular dynamics simulations. Proteins: Struct. Funct. and Bioinformatics 79 867-879 (2011).

  3. M. Anselmi, A. Di Nola and A. Amadei. Kinetics of carbon monoxide migration and binding in solvated neuroglobin as revealed by molecular dynamics simulations and quantum mechanical calculations. J. Phys. Chem. B 115 2436-2446 (2011).icona-pdf
  4. M. D’Abramo, M. Orozco and A. Amadei. Effects of local electric fields on the redox free energy of single stranded DNA. Chem. Commun. 47 2646-2648 (2011).

  5. A. Amadei, I. Daidone, L. Zanetti-Polzi and M. Aschi. Modeling quantum vibrational excitations in condensed-phase systems. Theor. Chem. Acc. 129 31 (2011).icona-pdf
  6. P. Marracino, A. Amadei, F. Apollonio, G. d’Inzeo, M. Liberti, A. Crescenzo, A. Fontana, R. Zappacosta and M. Aschi. Modeling of Chemical Reactions in Micelle: Water-Mediated Keto-Enol Interconversion As a Case Study. J. Phys. Chem. B 115 8102 (2011).icona-pdf
  7. L.Z. Polzi, A. Amadei, M. Aschi and I. Daidone. New Insight into the IR-Spectra/Structure Relationship in Amyloid Fibrils: A Theoretical Study on a Prion Peptide. J. Am. Chem. Soc. 133 11414 (2011).icona-pdf
  8. L.Z. Polzi, I. Daidone, M. Anselmi, G. Carchini, A. Di Nola and A. Amadei. Analysis of Infrared Spectra of beta-Hairpin Peptides As Derived from Molecular Dynamics Simulations. J. Phys. Chem. B 115 11872 (2011).icona-pdf
  9. L. Thukral, I. Daidone and J.C. Smith. Structured pathway across transition state for peptide folding revealed by molecular dynamics simulations. PLoS Comput. Biol., 7(9): e1002137 (2011).icona-pdf
  10. I. Daidone, A. Di Nola and J.C. Smith. Molecular origin of Gerstmann-Sträussler-Scheinker syndrome: insight from computer simulation of an amyloidogenic prion peptide. Biophys. J., 100:3000-3007 (2011). icona-pdf
  11. F. Noé, S. Doose, I. Daidone, M. Löllmann, M. Sauer, J. Chodera and J.C. Smith. Dynamical fingerprints for probing individual relaxation processes in biomolecular dynamics with simulations and kinetic experiments. Proc. Natl. Acad. Sci. USA, 108:4822-4827 (2011). icona-pdf
  12. T. Neusius, I. Daidone, I.M. Sokolov and J.C. Smith. Configurational Subdiffusion of Peptides: A Network Study. Phys. Rev. E ,  83:021902 (2011). icona-pdf
  13. Daidone I., Magliano A., Di Nola A., Mignogna G., Clarkson M.M., Lizzi A.R., Oratore A. and Mazza F. Structural investigation into the bovine Lactoferricin antimicrobial activity by circular dichroism and molecular dynamics simulations. Biometals, 24:259-268 (2011). icona-pdf

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