2008

Year 2008
  1. S.E. McLain, A.K. Soper, I. Daidone, J.C. Smith and A. Watts. Charge based interactions between peptides observed as the dominant force for association in aqueous solution. Angew. Chem. Int. Ed. 47, 9059-9062  (2008). icona-pdf
  2. T. Neusius, I. Daidone, I.M. Sokolov and J.C. Smith. Subdiffusion in peptides originates from fractal-like structure of configuration space. Phys. Rev. Lett 100,  188103  (2008). icona-pdf
  3. M. Pellegrino, F. Apollonio, M. Liberti, A. Amadei, A. Di Nola and G. D'Inzeo Molecular simulations of biochemical processes in presence of a MW signal. 2008 IEEE International Symposium on Antennas and Propagation and USNC/URSI National Radio Science Meeting, APSURSI, art. no. 4619666 (2008).

  4. G. Celenza, C. Luzi, M. Aschi, B. Segatore, D. Setacci, C. Pellegrini, C. Forcella, G. Amicosante, M. Perilli. Natural D240G Toho-1 mutant conferring resistance to ceftazidime: biochemical characterization of CTX-M-43.J. Antimic. Therap. 62(5), 991-997

  5. M. D'Alessandro, A. Di Lella, M. Aschi, A. Di Nola and A. Amadei Theoretical characterization of structural and energetical properties of water clusters, by means of a simple polarizable water Hamiltonian.J. Mol. Liq.142(1), 111-117 (2008).

  6. R. Montanari, F. Saccoccia, E. Scotti, M. Crestani, C. Godio, F. Gilardi, F. Loiodice, G. Fracchiolla, A. Laghezza, P. Tortorella, A. Lavecchia, E. Novellino, F. Mazza, M. Aschi, G. Pochetti. Crystal Structure of the Peroxisome Proliferator-Activated Receptor gamma (PPAR gamma) Ligand Binding Domain Complexed with a Novel Partial Agonist: A New Region of the Hydrophobic Pocket Could Be Exploited for Drug Design. J. Med. Chem. 51(24), 7768-7776 (2008).icona-pdf
  7. D. Narzi, I. Daidone, A. Amadei and A. Di Nola Protein folding pathways revealed by essential dynamics sampling.J.Chem. Theory Comput. 4(11), 1940-1948 (2008).icona-pdf
  8. C. Zazza, A. Amadei, N. Sanna and M. Aschi Can a synthetic thread act as an electrochemical switchable molecular device?Chem. Comm. 29,  3399-3401 (2008).icona-pdf
  9. F. Apollonio, A. Amadei, M. Liberti, M. Aschi, M. Pellegrino, M. D'Alessandro, M. D'Abramo, A. Di Nola, G. d'Inzeo. Mixed Quantum-Classical Methods for Molecular Simulations of Biochemical Reactions with Microwave Fields: the Case Study of Myoglobin.IEEE T  Microw. Theory  56(11), 2511-2519 (2008).icona-pdf
  10. M. D'Abramo, A. Di Nola, M. Aschi and A. Amadei Theoretical characterization of temperature and density dependence of liquid water electronic excitation energy: Comparison with recent experimental data.J. Chem. Phys. 128, 021103 (2008).icona-pdf
  11. M. Anselmi, A. Di Nola and A. Amadei The kinetics of ligand migration in crystallized Myoglobin as revealed by molecular dynamics simulations. Biophys. J. 94, 4277-4281 (2008).icona-pdf
  12. F. Noe', I. Daidone, J. C. Smith, A. Di Nola and A. Amadei Solvent Electrostriction-Driven Peptide Folding Revealed by Quasi-Gaussian Entropy Theory and Molecular Dynamics SimulationJ. Phys. Chem. B, 112(35), 11155-11163 (2008).icona-pdf
  13. A. Amadei, M. Aschi and A. Di Nola Statistical mechanical modeling of chemical reactions in condensed phase systems. In Challenges and advances in Computational Chemistry and Physics, Vol. 6, Solvation Effects on Molecules and Biomolecules, 191-213 S. Canuto ed. Springer (2008).

  14. M. Aschi, M. D'Alessandro, M. Pellegrino, A. Di Nola, M. D'Abramo and A. Amadei Intramolecular charge transfer in π-conjugated oligomers: a theoretical study on the effect of temperature and oxidation state.Theor. Chem. Acc. 119(5-6), 469-476 (2008).icona-pdf
  15. C. Zazza, A. Amadei. A. Palma, N. Sanna, S. Tatoli and M. Aschi Theoretical modelling of enzyme reactions: the thermodynamics of formation of compound 0 in horseradish peroxidase.J. Phys. Chem. B 112, 3184-3192 (2008).icona-pdf

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