Paola Gallo

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In order to investigate the cryoprotective mechanism of trehalose on proteins, we use molecular dynamics computer simulations to study the microscopic dynamics of water upon cooling in an aqueous solution of lysozyme and trehalose. We find that the presence of trehalose causes global retardation of the dynamics of water. Comparing aqueous solutions of(More)
Using discrete molecular dynamics simulations we study the relation between the thermodynamic and diffusive behaviors of a primitive model of aqueous solutions of hydrophobic solutes consisting of hard spheres in the Jagla particles solvent, close to the liquid-liquid critical point of the solvent. We find that the fragile-to-strong dynamic transition in(More)
We perform molecular dynamics computer simulations in order to study the equation of state and the structure of supercooled aqueous solutions of methanol at methanol mole fractions x(m) = 0.05 and x(m) = 0.10. We model the solvent using the TIP4P/2005 potential and the methanol using the OPLS-AA force field. We find that for x(m) = 0.05 the behavior of the(More)
Water is the most abundant liquid on earth and also the substance with the largest number of anomalies in its properties. It is a prerequisite for life and as such a most important subject of current research in chemical physics and physical chemistry. In spite of its simplicity as a liquid, it has an enormously rich phase diagram where different types of(More)
Aqueous solutions of LiCl have recently received much attention in connection with the study of the anomalies of supercooled water and its polyamorphism. From the point of view of computer simulation, there is need for a force field that can reproduce the structural and dynamical properties of this solution, and more importantly it is also simple enough to(More)
La progettazione delle APEA (aree industriali con standard di qualità ecologica elevati e servizi innovativi per le imprese), tematica introdotta in Ita-lia dal Decreto Bassanini, rappresenta una grande opportunità per coniugare salvaguardia ambientale, pianificazione territoriale e competitività delle impre-se. Questo nuovo approccio alla pianificazione(More)
We study by Monte Carlo simulation the compaction dynamics of hard dimers in two dimensions under the action of gravity, subjected to vertical and horizontal shaking, considering also the case in which a friction force acts for horizontal displacements of the dimers. These forces are modeled by introducing effective probabilities for all kinds of moves of(More)
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