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- PÃ¡l Jedlovszky, Marcello Sega, Renzo Vallauri
- The journal of physical chemistry. B
- 2009

A long molecular dynamic simulation of a fully hydrated DOPC bilayer, containing one GM1 ganglioside molecule embedded in each of the two leaflets, has been performed. The location and conformationâ€¦ (More)

- Marcello Sega, Renzo Vallauri, Simone Melchionna
- Physical review. E, Statistical, nonlinear, andâ€¦
- 2005

The diffusion of water confined in a stack of GM3 ganglioside bilayers is studied by computer simulation. A theoretical analysis of the behavior of the mean square displacement parallel andâ€¦ (More)

- Marcello Sega, Renzo Vallauri, Paola Brocca, Laura CantÃº, Simone Melchionna
- The journal of physical chemistry. B
- 2007

The local structure of a GM3 ganglioside bilayer, whose wide-angle X-ray spectrum is reconstructed from molecular dynamics simulations, is found to compare quantitatively well with the experimentalâ€¦ (More)

- PÃ¡l Jedlovszky, Giovanni Garberoglio, Renzo Vallauri
- Physical chemistry chemical physics : PCCP
- 2011

We report molecular dynamics simulation results for the collective dynamical properties of supercooled bulk water at 180 K at three different densities, corresponding to different phases whoseâ€¦ (More)

- PÃ¡l Jedlovszky, Renzo Vallauri
- Physical review. E, Statistical, nonlinear, andâ€¦
- 2003

Monte Carlo simulations of liquid water were performed with a polarizable model in a narrow range of temperatures around the temperature of maximum density (TMD) and a broad pressure range, extendedâ€¦ (More)

- PÃ¡l Jedlovszky, LÃvia B. PÃ¡rtay, Albert P BartÃ³k, Giovanni Garberoglio, Renzo Vallauri
- The Journal of chemical physics
- 2007

The structural changes occurring in supercooled liquid water upon moving from one coexisting liquid phase to the other have been investigated by computer simulation using a polarizable interactionâ€¦ (More)

- PÃ¡l Jedlovszky, Renzo Vallauri
- The Journal of chemical physics
- 2005

Liquid-vapor and liquid-liquid phase equilibria of the polarizable Brodholt-Sampoli-Vallauri water model have been investigated by Gibbs ensemble Monte Carlo computer simulations. The coexistingâ€¦ (More)

- PÃ¡l Jedlovszky, Giovanni Garberoglio, Renzo Vallauri
- Journal of physics. Condensed matter : anâ€¦
- 2010

We report results of molecular dynamics simulations of supercooled bulk water at 180 K, close to the liquid/liquid coexistence lines recently discovered in the supercooled regime, both experimentallyâ€¦ (More)

- Giovanni Garberoglio, Marcello Sega, Renzo Vallauri
- The Journal of chemical physics
- 2007

The authors report the structural and dynamical properties of water interacting with the surface of a lipid bilayer. Three regions have been identified, which show different dynamical regimes ofâ€¦ (More)

- Giovanni Garberoglio, Renzo Vallauri, Ubaldo Bafile
- The Journal of chemical physics
- 2018

Extensive molecular dynamics simulations of liquid sodium have been carried out to evaluate correlation functions of several dynamical quantities. We report the results of a novel analysis of theâ€¦ (More)