Publications

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Sterpone F, Derreumaux P, Melchionna S.  2016.  Toward Microscopic Simulations of Proteins in Cell-Like Environments. Biophys. J.. 110:386A.
Sterpone F, Pierleoni C, Briganti G, Marchit M.  2004.  Molecular dynamics study of temperature dehydration of a C12E6 spherical micelle. Langmuir. 20:4311–4.
Sterpone F, Stirnemann G, Laage D.  2012.  Magnitude and molecular origin of water slowdown next to a protein. J. Am. Chem. Soc.. 134:4116–4119.
Sterpone F, Rossky PJ.  2008.  Molecular modeling and simulation of conjugated polymer oligomers: ground and excited state chain dynamics of PPV in the gas phase. J. Phys. Chem. B. 112:4983–93.
Sterpone F, Marchetti G, Pierleoni C, Marchi M.  2006.  Molecular modeling and simulation of water near model micelles: diffusion, rotational relaxation and structure at the hydration interface. J. Phys. Chem. B. 110:11504–10.
Sterpone F, Melchionna S.  2011.  Role of packing, hydration and fluctuation on Thermostability. Thermostable Proteins Structural Stability and Design.
Sterpone F, Bonella S, Meloni S.  2012.  Early Stage of the Dehydrogenation of NaAlH4 by Ab Initio Rare Event Simulations. The Journal of Physical Chemistry C. 116:19636–19643.
Sterpone F, Derreumaux P, Melchionna S.  2018.  Molecular Mechanism of Protein Unfolding under Shear: A Lattice Boltzmann Molecular Dynamics Study.. J Phys Chem B. 122(5):1573-1579.
Sterpone F, Bertonati C, Briganti G, Melchionna S.  2010.  Water around thermophilic proteins: the role of charged and apolar atoms. J Phys: Cond Matt. 22:284113.
Sterpone F, Derreumaux P, Melchionna S.  2015.  Protein Simulations in Fluids: Coupling the OPEP Coarse-Grained Force Field with Hydrodynamics. J. Chem. Theory Comput.. 11:1843–1853.
Sterpone F, Spanu L., Ferraro L., Sorella S., Guidoni L..  2008.  Water-water hydrogen bond studied by QMC. J. Chem. Theory. Comput.. 4:1428–1432.
Sterpone F, Melchionna S.  2012.  Thermophilic proteins: insight and perspective from in silico experiments. Chem. Soc. Rev.. 41:1665–1676.
Sterpone F, Bedard-Hearn MJ, Rossky PJ.  2009.  Nonadiabatic mixed quantum-classical dynamic simulation of pi-stacked oligophenylenevinylenes. J. Phys. Chem. A. 113:3427–30.
Sterpone F, Nguyen PHoang, Kalimeri M, Derreumaux P.  2013.  Importance of the Ion-Pair Interactions in the OPEP Coarse-Grained Force Field: Parametrization and Validation. J. Chem. Theory Comput.. 9:4574–4584.
Sterpone F, Briganti G, Pierleoni C.  2001.  Molecular Dynamics Study of Spherical Aggregates of Chain Molecules at Different Degrees of Hydrophilicity in Water Solution. Langmuir. 17:5103–5110.
Sterpone F, Ceccarelli M, Marchi M.  2001.  Dynamics of hydration in hen egg white lysozyme. J. Mol. Biol.. 311:409–19.
Sterpone F, Stirnemann G, Hynes JT, Laage D.  2010.  Water hydrogen-bond dynamics around amino acids: the key role of hydrophilic hydrogen-bond acceptor groups. J. Phys. Chem. B. 114:2083–9.
Sterpone F, Doutreligne S, Tran TThuy, Melchionna S, Baaden M, Nguyen PHoang, Derreumaux P.  2017.  Multi-scale simulations of biological systems using the OPEP coarse-grained model.. Biochem Biophys Res Commun.
Sterpone F, Briganti G, Pierleoni C.  2009.  Sphere versus cylinder: the effect of packing on the structure of nonionic C12E6 micelles. Langmuir. 25:8960–7.
Sterpone F, Pierleoni C., Briganti G., Marchi M..  2004.  Temperature dehydration of C12E6 micelle. Langmuir. 20:4311–4314.
Sterpone F, Pierleoni C, Briganti G, Marchi M.  2006.  Structure and dynamics of hydrogen bonds in the interface of a C12E6 spherical micelle in water solution: a MD study at various temperatures. J. Phys. Chem. B. 110:18254–61.
Sterpone F, Martinazzo R., Panda A.N., Burghardt I..  2011.  Coherent Excitation Transfer Driven by Torsional Dynamics: a Model Hamiltonian for PPV Type Systems. Zeitschrift Für Physikalische Chemie. 255:541–551.
Sterpone F, Spanu L, Ferraro L, Sorella S, Guidoni L.  2008.  Dissecting the Hydrogen Bond: A Quantum Monte Carlo Approach. J Chem Theo Comp. 4:1428–1434.
Sterpone F., Melchionna S., Tuffery P, Pasquali S., Mousseau N., Cragnolini T., Chebaro Y, St-Pierre J.-F., Kalimeri M., Barducci A. et al..  2014.  The OPEP protein model: from single molecules, amyloid formation, crowding and hydrodynamics to DNA/RNA systems. Chem. Soc. Rev.. 43:4871–4893.
Sterpone F, Bertonati C, Briganti G, Melchionna S.  2009.  Key role of proximal water in regulating thermostable proteins. J. Phys. Chem. B. 113:131–7.

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