Raugei Simone's publications


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List of Publications
  1. C. Fenollar-Ferrer, V. Carnevale, S. Raugei and P. Carloni
    HIV-1 integrase-DNA interactions investigated by molecular modelling
    Comp. Mat. Methods Med. 9, 231 (2008) [link].
  2. V. Carnevale, S. Raugei, S. Piana and P. Carloni
    On the nature of the reaction intermediate in the HIV-1 protease: a quantum chemical study
    Comp. Phys. Comm. 179, 120 (2008) [link].
  3. V. Carnevale, S. Raugei, C. Micheletti and P. Carloni
    Large-Scale Motions and Electrostatic Properties of Furin and HIV-1 Protease
    J. Phys. Chem. A. 111, 12327 (2007) [link].
  4. M. Dal Peraro, P. Ruggerone, S. Raugei, F. L. Gervasio, and Paolo Carloni
    Investigating biological systems with first principles Car-Parrinello molecular dynamics simulations
    Curr. Op. Strct. Biol. 17, 149 (2007) [link].
  5. M. Sulpizi, S. Raugei, J. VandeVondele, P. Carloni, and M. Sprik
    Calculation of redox properties: understanding short and long range effects in rubredoxin
    J. Phys. Chem. B 111, 3969 (2007) [link].
  6. M. Castronovo, F. Bano, S. Raugei, D. Scaini, M. Dell'Angela, R. Hudej, L. Casalis, and G. Scoles
    Mechanical stabilization effect of water on a membrane-like system
    J. Am. Chem. Soc. 129, 2636 (2007) [link].
  7. A. Miani, S. Raugei, P. Carloni, and M. Helfand.
    Structure and Raman spectrum of clavulanic acid in aqueous solution
    J. Phys. Chem. B 111, 2621 (2007) [link].
  8. L. Ciabini, M. Santoro, F. A. Gorelli, R. Bini, V. Schettino, and Simone Raugei
    Triggering dynamics of the high-pressure benzene amorphization
    Nature Materials 6, 39 (2007) [link].
  9. D. Bucher, S. Raugei, L. Guidoni, M. dal Peraro, P. Carloni and U. Rothlisberger
    Polarization effects and charge transfer in the KcsA Potassium Channel
    Biophys. Chem. 124, 292 (2006) [link].
  10. S. Raugei, F. L. Gervasio, and P. Carloni
    DFT Modeling of Biological Systems
    Phys. Status Solidi b 243, 2500 (2006) [link].
  11. V. Carnevale, S. Raugei, C. Micheletti, and P. Carloni
    Convergent functional dynamics in the protease enzymatic superfamily
    J. Am. Chem. Soc. 128, 9766 (2006) [link].
  12. A. Miani, P. Carloni, and S. Raugei
    A novel parametrization scheme for classical and quantum mechanical simulations of large, floppy molecular systems superfamily
    Chem. Phys. Lett. 427, 230 (2006) [link].
  13. S. Raugei and P. Carloni
    Structure and function of vanadium haloperoxidases
    J. Phys. Chem. B 110, 3747 (2006) [link].
  14. I. Ivanov, B. Chen, S. Raugei, and M. L. Klein.
    Relative pKa's from first principles molecular dynamics: the case of histidine deprotonation,
    J. Phys. Chem. B 110, 6365 (2006) [link].
  15. J. G. Buda', S. Raugei, and L. Cavallo.
    Structure and Bonding in Monomeric Iron Complexes with Terminal Oxo and Hydroxo Ligands
    Inorg. Chem. 45, 1732 (2006) [link].
  16. M. Dal Peraro, S. Raugei, P. Carloni, and M. L. Klein.
    Solute-solvent charge transfer in aqueous solution,
    ChemPhysChem 6, 1715 (2005) [link].
  17. S. Raugei, M. Cascella and P. Carloni.
    A proficient enzyme: Insights on the mechanism of Orotidine Monophosphate Decarboxylase from computer simulations,
    J. Am. Chem. Soc. 126, 15730 (2004) [link].
  18. S. Raugei and M. L. Klein.
    On the quantum nature of an excess proton in liquid hydrogen fluoride,
    ChemPhysChem 5, 1569 (2004) [link].
  19. M. Cascella, S. Raugei and P. Carloni.
    Formamide Hydrolysis Investigated by Multiple Steering Ab-initio Molecular Dynamics,
    J. Phys. Chem. B 108, 369 (2004) [link].
  20. M. Pagliai, S. Raugei, G. Cardini and V. Schettino.
    Intramolecular solvation effects in the SN2 reaction Cl-+Cl(CH)nCN,
    J. Chem. Phys. 119, 9063 (2003) [link].
  21. S. Raugei and M. L. Klein.
    Nuclear Quantum effects and hydrogen bonding in liquids,
    J. Am. Chem. Soc. 125, 8992 (2003) [link].
    Featured on Nature 424, 630 (2003) [link].
  22. M. Pagliai, S. Raugei, G. Cardini and V. Schettino.
    Car-Parrinello molecular dynamics on the SN2 reaction Cl- + CH3Br in water,
    J. Mol. Struct.: Theochem 630, 141 (2003) [link].
  23. S. Raugei and M. L. Klein.
    Hydrocarbons reactivity in the superacid SbF5/HF: an ab initio molecular dynamics study,
    J. Phys. Chem. B 106, 11596 (2002) [link].
  24. M. Pagliai, S. Raugei, G. Cardini and V. Schettino.
    Thermal effects on Cl- +ClCH2CN reaction by Car-Parrinello Molecular Dynamics,
    J. Chem. Phys. 117, 2199 (2002) [link].
  25. S. Raugei, D. Kim, and M. L. Klein.
    Application of Density Functional Theory Based Car-Parrinello Simulations to the Study of Catalytic Processes,
    QSAR 21, 149 (2002).
  26. S. Raugei and M. L. Klein.
    Structure of the strongly associated liquid antimony pentafluoride: An ab initio molecular dynamics study,
    J. Chem. Phys. 116, 7087 (2002) [link].
  27. S. Raugei and M. L. Klein.
    An ab initio study of water molecules in the bromide ion solvation shell,
    J. Chem. Phys. 116, 196 (2002); [link]
    Featured on Vir. J. Bio. Phys. Res. 14 (2002).
  28. M. Pagliai, S. Raugei, G. Cardini and V. Schettino.
    Ab-initio Molecular Dynamics study of the SN2 reaction Cl- +ClCH2CN,
    Phys. Chem. Chem. Phys. 3, 4870 (2001) [link].
  29. S. Raugei and M. L. Klein.
    Dynamics of water molecules in the Br- solvation shell: an ab initio molecular dynamics study,
    J. Am. Chem. Soc. 123, 9484 (2001) [link].
  30. S. Raugei and M. L. Klein.
    Ab Initio molecular dynamics investigation of the formyl cation in the superacid SbF5/HF,
    J. Phys. Chem. B 105, 8212 (2001) [link].
  31. M. Pagliai, S. Raugei, G. Cardini and V. Schettino.
    Density functional study of the SN2 Cl- + ClCH2X (X = H, CN),
    Phys. Chem. Chem. Phys. 3, 2559 (2001). [link].
  32. S. Raugei, G. Cardini and V. Schettino.
    Microsolvation effect on chemical reactivity: the case of reaction Cl- + CH3Br,
    J. Chem. Phys. 114, 4089 (2001). [link].
  33. S. Raugei, G. Cardini and V. Schettino.
    An ab-initio molecular dynamics study of the SN2 reaction Cl- + CH3Br$\rightarrow$ CH3Cl + Br-,
    J. Chem. Phys. 24, 10887 (1999) [link].
  34. S. Raugei, P. L. Silvestrelli and M. Parrinello.
    Pressure-induced frustration and disorder in Mg(OH)2 and Ca(OH)2,
    Phys. Rev. Lett. 83, 2222 (1999) [link].
  35. S. Raugei, G. Cardini and V. Schettino.
    Intermolecular interactions in the N2-N2 dimer,
    Mol. Phys. 95, 477 (1998).
  36. S. Raugei, G. Cardini, V. Schettino and H. J. Jodl.
    A molecular dynamics study of the mixed crystal Ar1-x(N2)x: II Spectroscopic properties,
    J. Chem. Phys. 109, 6382 (1998) [link].
  37. S. Raugei, G. Cardini, V. Schettino and H. J. Jodl.
    Orientational ordering in the mixed crystals Ar1-x(N2)x: a molecular dynamics study,
    J. Chem. Phys. 106, 8196 (1997) [link].