Publications

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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, 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, Melchionna S.  2011.  Role of packing, hydration and fluctuation on Thermostability. Thermostable Proteins Structural Stability and Design.
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, 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, 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, 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, Melchionna S.  2012.  Thermophilic proteins: insight and perspective from in silico experiments. Chem. Soc. Rev.. 41:1665–1676.
Sterpone F, Briganti G, Melchionna S, Pierleoni C.  2008.  Pressure-induced core packing and interfacial dehydration in nonionic C12E6 micelle in aqueous solution. Langmuir. 24:6067–71.
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, Ceccarelli M, Marchi M.  2001.  Dynamics of hydration in hen egg white lysozyme. J. Mol. Biol.. 311:409–19.
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, 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, Derreumaux P, Melchionna S.  2016.  Toward Microscopic Simulations of Proteins in Cell-Like Environments. Biophys. J.. 110:386A.
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, Pierleoni C., Briganti G., Marchi M..  2004.  Temperature dehydration of C12E6 micelle. Langmuir. 20:4311–4314.
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, 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, 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, Bertonati C, Briganti G, Melchionna S.  2009.  Key role of proximal water in regulating thermostable proteins. J. Phys. Chem. B. 113:131–7.
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, 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, 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, Ceccarelli M., Marchi M..  2003.  Linear response and electron transfer in complex biomolecules systems and Reaction Center Protein. J. Phys. Chem. B. 107:11208–11215.

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