Marcello Sega

Dr. Marcello Sega
Postdoc

Office:	201
Phone:	+49 711 685-67609
Fax:	+49 711 685-63658
Email:	sega _at_ icp.uni-stuttgart.de
Address:	Dr. Marcello Sega Institute for Computational Physics Universität Stuttgart Allmandring 3 70569 Stuttgart Germany

Publications

• M. Sega and P. Jedlovszky and N. N. Medvedev and R. Vallauri.
  "Free volume properties of a linear soft polymer: A computer simulation study".
  Journal of Chemical Physics 121(2422), 2004.
  
• M. Sega and R. Vallauri and P. Brocca and S. Melchionna.
  "Molecular Dynamics Simulation of a GM3 Ganglioside Bilayer.".
  Journal of Physical Chemistry B 108(52)(20322), 2004.
  
• M. Sega and R. Vallauri and S. Melchionna.
  "Diffusion of water in confined geometry: The case of a multilamellar bilayer".
  Physical Review E 72(4)(41201), 2005.
  
• P. Faccioli and M. Sega and F. Pederiva and H. Orland.
  "Dominant pathways in protein folding.".
  Physical Review Letters 97(10)(108101), 2006.
  
• M. Sega and P. Jedlovszky and R. Vallauri.
  "Molecular dynamics simulation of GM1 gangliosides embedded in a phospholipid membrane".
  Journal of Molecular Liquids 129(1-2)(86), 2006.
  
• G. Garberoglio and M. Sega and R. Vallauri.
  "Inhomogeneity effects on the structure and dynamics of water at the surface of a membrane: A computer simulation study".
  Journal of Chemical Physics 126(125103), 2007.
  
• L. B. Partay and P. Jedlovszky and M. Sega.
  "Molecular Aggregates in Aqueous Solutions of Bile Acid Salts. Molecular Dynamics Simulation Study".
  Journal of Physical Chemistry B 111(33)(9886–9896), 2007.
  
• L. B. Partay and M. Sega and P. Jedlovszky.
  "Morphology of Bile Salt Micelles as Studied by Computer Simulation Methods.".
  Langmuir 24(12322), 2007.
  
• M. Sega and G. Garberoglio and P. Brocca and L. Cantu.
  "Microscopic Structure of Phospholipid Bilayers: Comparison between Molecular Dynamics Simulations and Wide-Angle X-ray Spectra".
  Journal of Physical Chemistry B 111(10)(2484), 2007.
  
• M. Sega and R. Vallauri and P. Brocca and L. Cantú and S. Melchionna.
  "Short-Range Structure of a GM3 Ganglioside Membrane: Comparison between Experimental WAXS and Computer Simulation Results".
  Journal of Physical Chemistry B 111(37)(10965), 2007.
  
• M. Sega and P. Faccioli and F. Pederiva and G. Garberoglio and H. Orland.
  "Quantitative Protein Dynamics from Dominant Folding Pathways".
  Physical Review Letters 99(11)(118102), 2007.
  
• P. Faccioli and M. Sega and F. Pederiva and H. Orland.
  "Stochastic dynamics and dominant protein folding pathways".
  Philosophical Magazine 88(33-35)(4093–4099), 2008.
  
• L. B. Pártay and M. Sega and P. Jedlovszky.
  "Counterion binding in the aqueous solutions of bile acid salts, as studied by computer simulation methods".
  Langmuir 24(19)(10729–10736), 2008.
  
• L. B. Pártay and M. Sega and P. Jedlovszky.
  "A Two-step Aggregation Scheme of Bile Acid Salts, as Seen From Computer Simulations".
  Colloids for Nano-and Biotechnology (181–187), 2008.
  
• Smiatek, Jens and Sega, Marcello and Holm, Christian and Schiller, Ulf D. and Schmid, Friederike.
  "Mesoscopic simulations of the counterion-induced electro-osmotic flow: A comparative study".
  Journal of Chemical Physics 130(244702), 2009.
  [PDF] (370 KB) [DOI]
• Mehmet Süzen and Marcello Sega and Christian Holm.
  "Ensemble inequivalence in single-molecule-experiments".
  Physical Review E 79(051118), 2009.
  [PDF] (269 KB) [DOI]
• E. Autieri and P. Faccioli and M. Sega and F. Pederiva and H. Orland.
  "Dominant reaction pathways in high-dimensional systems".
  Journal of Chemical Physics 130(064106), 2009.
  
• M. Sega and E. Autieri and F. Pederiva.
  "On the calculation of puckering free energy surfaces".
  Journal of Chemical Physics 130(225102), 2009.
  
• Sandeep Tyagi and Mehmet Süzen and Marcello Sega and Marcia C. Barbosa and Sofia S. Kantorovich and Christian Holm.
  "An iterative, fast, linear-scaling method for computing induced charges on arbitrary dielectric boundaries".
  The Journal of Chemical Physics 132(154112), 2010.
  [PDF] (267 KB) [DOI]
• E. Autieri and M. Sega and F. Pederiva and G. Guella.
  "Puckering free energy of pyranoses: A NMR and metadynamics-umbrella sampling investigation".
  Journal of Chemical Physics 133(095104), 2010.
  
• Stefan Kesselheim and Marcello Sega and Christian Holm.
  "Applying ICC* to DNA translocation. Effect of dielectric boundaries".
  Computer Physics Communications 182(1)(33–35), 2011.
  [PDF] (197 KB)
• Baofu Qiao and Marcello Sega and Christian Holm.
  "An atomistic study of a poly(styrene sulfonate)/poly(diallyldimethylammonium) bilayer: the role of surface properties and charge reversal".
  Physical Chemistry Chemical Physics 13(16336–16342), 2011.
  [PDF] (5 MB) [DOI]
• E. Autieri and E. Chiessi and A. Lonardi and G. Paradossi and M. Sega.
  "Conformation and dynamics of poly (N-isopropyl acrylamide) trimers in water: A molecular dynamics and metadynamics simulation study".
  Journal of Physical Chemistry B , 2011.
  
• E. Autieri and M. Sega and F. Pederiva and G. Guella.
  "Erratum: Puckering free energy of pyranoses: An NMR and metadynamics–umbrella sampling investigation [J. Chem. Phys. 133, 095104 (2010)]".
  Journal of Chemical Physics 134(149901), 2011.
  
• M. Sega and E. Autieri and F. Pederiva.
  "Pickett angles and Cremer–Pople coordinates as collective variables for the enhanced sampling of six-membered ring conformations".
  Molecular Physics 109(1)(141–148), 2011.