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)
The two-body excess entropy of supercooled water is calculated from the radial distribution functions obtained from computer simulation of the TIP4P model for different densities upon supercooling. This quantity is considered in connection with the relaxation time of the self intermediate scattering function. The relaxation time shows a mode coupling theory(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)
(received ; accepted) PACS. 61.20Ja – Computer simulation of liquid structure. Abstract. – We present the results of molecular dynamics simulations of SPC/E water confined in a realistic model of a silica pore. The single-particle dynamics have been studied at ambient temperature for different hydration levels. The confinement near the hydrophilic surface(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)
The complex behavior of liquid water, along with its anomalies and their crucial role in the existence of life, continue to attract the attention of researchers. The anomalous behavior of water is more pronounced at subfreezing temperatures and numerous theoretical and experimental studies are directed towards developing a coherent thermodynamic and dynamic(More)