Difference between revisions of "Marcello Sega"
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Dr. Marcello Sega
Postdoc
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Latest revision as of 11:08, 7 May 2012
As Marcello Sega is not a member of our working group anymore, the information on this page might be outdated.
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
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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.
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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.
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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.
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P. Faccioli, M. Sega, F. Pederiva, H. Orland.
Dominant pathways in protein folding.
Physical Review Letters 97(10):108101, 2006.
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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.
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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.
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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.
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L. B. Partay, M. Sega, P. Jedlovszky.
Morphology of Bile Salt Micelles as Studied by Computer Simulation Methods.
Langmuir 24:12322, 2007.
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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.
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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.
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M. Sega, P. Faccioli, F. Pederiva, G. Garberoglio, H. Orland.
Quantitative Protein Dynamics from Dominant Folding Pathways.
Physical Review Letters 99(11):118102, 2007.
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P. Faccioli, M. Sega, F. Pederiva, H. Orland.
Stochastic dynamics and dominant protein folding pathways.
Philosophical Magazine 88(33-35):4093–4099, 2008.
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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.
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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.
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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.
[PDF] (370 KB) [DOI] -
Mehmet Süzen, Marcello Sega, Christian Holm.
Ensemble inequivalence in single-molecule-experiments.
Physical Review E 79(5):051118, 2009.
[PDF] (269 KB) [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.
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M. Sega, E. Autieri, F. Pederiva.
On the calculation of puckering free energy surfaces.
The Journal of Chemical Physics 130:225102, 2009.
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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.
[PDF] (267 KB) [DOI] - Entry "tyagi10aa" not found!
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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.
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Stefan Kesselheim, Marcello Sega, Christian Holm.
Applying ICC$^{\star}$ to DNA translocation. Effect of dielectric boundaries.
Computer Physics Communications 182(1):33–35, 2011.
[PDF] (197 KB) [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.
[PDF] (4.6 MB) [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.
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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.
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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.