Agenda

We welcome Prof. Michele Cascella, University of Oslo, Department of Chemistry & Helleries Centre for Quantum Molecular Sciences who will be visiting scholar at ECLT from 20 Ago - 30 Sept, 2022.

Prof. Michele Cascella (University of Oslo) is visiting Prof. Achille Giacometti (Ca’ Foscari University, Venezia) at European Centre for Living Technology (ECLT) and will work on:

Research plan - Multiscale modelling of the topology and self-assembly of non-conventional surfactants

Conventional surfactants such as the dipalmitoylphosphatidylcholine (DPPC) are molecules characterized by a large short polar group and one (or two) long apolar flexible tail. Such species in water driven by the classical hydrophobic effect aggregate forming micelles where the apolar chains are close to each other and fill the core of the pseudo-spherical aggregate, while the polar headgroups adorn the surface of the aggregate.
Recently, experimental groups at Ca’ Foscari have come up with new fascinating surfactant systems. In particular, Prof. Alvise Perosa has recently synthetized and characterized the aggregation process of an unconventional surfactant with an apolar head and a polar tail, forming micelles in an apolar solvent where the polar tails are buried in the inner part of the micelles, and apolar heads are exposed to the solvent, i.e. the hydrophobic effect with reversed polarity.
In a different fashion, Prof. Alessandro Scarso reverted the characteristics of conventional surfactants, this time by using a rigid organic scaffold for the apolar portion of the amphiphilic molecule. The main issue in this case is related to the presence of long-range electrostatic forces, which complicate the packing problem. In fact, in such cases, any reasoning based only on effective volume occupancy is not sufficient to capture the physics of the system

The applicant (Cascella) and the host (Giacometti) have both experience in computer simulations of self-assembling processes, using different modelling techniques. In particular, Cascella is developing an independent research line on self-assembling systems based on hybrid particle-field (hPF) approaches where he has recently proposed a generalised formalism to include explicit treatment of electrostatics into the hPF formalism. In parallel, Giacometti is currently studying the effect of the solvent polarity both in proteinsand surfactants.
The two group have recently established a collaboration to study the phenomenon of aggregation of surfactants with reverse polarity by computational modelling, in particular investigating the system proposed by Prof. Alvise Perosa.
The scope of the short visit is to strengthen the collaboration between the two groups, and to tackle the second system mentioned above, in close collaboration with the experimental groups at Ca’ Foscari. The aim is to take full advantage, and in fact synergising, the complementary expertise.
As a final point, it is worth mentioning that this activity with strengthen the existing link between the two groups that already feature a Master and a PhD student from the two institutions working together.