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, P. Jedlovszky, N. N. Medvedev, R. Vallauri.
  Free volume properties of a linear soft polymer: A computer simulation study.
  The Journal of Chemical Physics 121:2422, 2004.
  
• M. Sega, R. Vallauri, P. Brocca, S. Melchionna.
  Molecular Dynamics Simulation of a GM3 Ganglioside Bilayer.
  Journal of Physical Chemistry B 108(52):20322, 2004.
  
• M. Sega, R. Vallauri, S. Melchionna.
  Diffusion of water in confined geometry: The case of a multilamellar bilayer.
  Physical Review E 72(4):41201, 2005.
  
• P. Faccioli, M. Sega, F. Pederiva, H. Orland.
  Dominant pathways in protein folding.
  Physical Review Letters 97(10):108101, 2006.
  
• M. Sega, P. Jedlovszky, R. Vallauri.
  Molecular dynamics simulation of GM1 gangliosides embedded in a phospholipid membrane.
  Journal of Molecular Liquids 129(1-2):86, 2006.
  
• G. Garberoglio, M. Sega, R. Vallauri.
  Inhomogeneity effects on the structure and dynamics of water at the surface of a membrane: A computer simulation study.
  The Journal of Chemical Physics 126:125103, 2007.
  
• L. B. Partay, P. Jedlovszky, 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, M. Sega, P. Jedlovszky.
  Morphology of Bile Salt Micelles as Studied by Computer Simulation Methods.
  Langmuir 24:12322, 2007.
  
• M. Sega, G. Garberoglio, P. Brocca, 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, R. Vallauri, P. Brocca, L. Cantú, 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, P. Faccioli, F. Pederiva, G. Garberoglio, H. Orland.
  Quantitative Protein Dynamics from Dominant Folding Pathways.
  Physical Review Letters 99(11):118102, 2007.
  
• P. Faccioli, M. Sega, F. Pederiva, H. Orland.
  Stochastic dynamics and dominant protein folding pathways.
  Philosophical Magazine 88(33-35):4093–4099, 2008.
  
• L. B. Pártay, M. Sega, 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, M. Sega, P. Jedlovszky.
  A Two-step Aggregation Scheme of Bile Acid Salts, as Seen From Computer Simulations.
  Colloids for Nano-and Biotechnology :181–187, 2008.
  
• Jens Smiatek, Marcello Sega, Christian Holm, Ulf D. Schiller, Friederike Schmid.
  Mesoscopic simulations of the counterion-induced electro-osmotic flow: A comparative study.
  The Journal of Chemical Physics 130(244702), 2009.
  [DOI]
• Mehmet Süzen, Marcello Sega, Christian Holm.
  Ensemble inequivalence in single-molecule-experiments.
  Physical Review E 79(5):051118, 2009.
  [DOI]
• E. Autieri, P. Faccioli, M. Sega, F. Pederiva, H. Orland.
  Dominant reaction pathways in high-dimensional systems.
  The Journal of Chemical Physics 130:064106, 2009.
  
• M. Sega, E. Autieri, F. Pederiva.
  On the calculation of puckering free energy surfaces.
  The Journal of Chemical Physics 130:225102, 2009.
  
• Sandeep Tyagi, Mehmet Süzen, Marcello Sega, Marcia C. Barbosa, Sofia S. Kantorovich, Christian Holm.
  An iterative, fast, linear-scaling method for computing induced charges on arbitrary dielectric boundaries.
  The Journal of Chemical Physics 132(15):154112, 2010.
  [DOI]
• E. Autieri, M. Sega, F. Pederiva, G. Guella.
  Puckering free energy of pyranoses: A NMR and metadynamics-umbrella sampling investigation.
  The Journal of Chemical Physics 133:095104, 2010.
  
• Stefan Kesselheim, Marcello Sega, Christian Holm.
  Applying ICC$^{\star}$ to DNA translocation. Effect of dielectric boundaries.
  Computer Physics Communications 182(1):33–35, 2011.
  [DOI]
• Baofu Qiao, Marcello Sega, 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(36):16336–16342, 2011.
  [DOI]
• E. Autieri, E. Chiessi, A. Lonardi, G. Paradossi, 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, M. Sega, F. Pederiva, G. Guella.
  Erratum: Puckering free energy of pyranoses: An NMR and metadynamics–umbrella sampling investigation [J. Chem. Phys. 133, 095104 (2010)].
  The Journal of Chemical Physics 134:149901, 2011.
  
• M. Sega, E. Autieri, 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.