Computational Biophysics - Associated partner: GPCR Lab
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Dr. Simone Raugei |
simone.raugei "at" pnnl.gov
+1Professional Career
| 1997 - 1998 | Visiting scientist at the Max-Planck Institute for the Solid State Physics, Stuttgart, Germany |
| 1999 - 2000 | Research assistant at the chemistry department, University of Florence, Florence, Italy |
| 2000 - 2002 | Postdoctoral Fellow at the Center for Molecular Modeling, Chemistry Department, University of Pennsylvania, Philadelphia, USA |
| 2002 - 2010 | Assistant Professor at the International School for Advanced Studies (SISSA), Statistical and Biological Physics Sector, Trieste, Italy |
| 2010 - | Senior Scientist at the Pacific Northwest National Laboratory, Fundamental and Computational Sciences Directorate, Richland, USA |
| 2011 - | Visiting Scientist in Computational Biophysics at the German Research School for Simulation Sciences, Aachen, Germany |
Current research
To be updatedPublications
• M. O’Hagan, W. J. Shaw, S. Raugei, S. Chen, J. Y. Yang, U. J. Kilgore, D. L. DuBois, and R. M. Bullock. Moving Protons with Pendant Amines: Proton Mobility in a Nickel Catalyst for Oxidation of Hydrogen. J. Am. Chem. Soc. 133, 14301 (2011).• J. Y. Yang, S. T. Chen, W. G. Dougherty, W. S. Kassel, R. M. Bullock, D. L. DuBois, S. Raugei, R. Rousseau, M. Dupuis and M. R. DuBois. Hydrogen oxidation catalysis by a nickel diphosphine complex with pendant tert-butyl amines. Chem. Comm., 46, 8618 (2010).
• C. Zhang, S. Raugei, B. Eisenberg, and P. Carloni. Molecular Dynamics in Physiological Solutions: Force Fields, Alkali Metal Ions, and Ionic Strength. J. Chem. Theory Comput. 6, 2167 (2010).
• R. Marchese, P. Carloni, R. Grandori, and S. Raugei. On the Zwitterionic nature of gas-phase peptides and protein ions. PLOS Comp. Biol. 5, e1000775 (2010).
• 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).
• L. Ciabini, M. Santoro, F. A. Gorelli, R. Bini, V. Schettino, and S. Raugei. Triggering dynamics of the high-pressure benzene amorphization. Nature Materials 6, 39 (2007).
• S. Raugei and P. Carloni. Structure and function of vanadium haloperoxidases. J. Phys. Chem. B 110, 3747 (2006).
• 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).
• S. Raugei and M. L. Klein. Nuclear quantum effects and hydrogen bonding in liquids. J. Am. Chem. Soc., 125, 8992 (2003).
• 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).