NITheP cordially invites you to a seminar by:
Dipartimento di Fisica, Università degli Studi di Messina – Italy
Date: Friday, 5October 2012
Time: 11h30 – 12h30
Venue: NITheP Seminar Room, H-Block, 3Floor
TitleTheory and Simulation of Mesoscopic Models for Globular Protein Solutions
I review the possibility to describe by means of “simple” models structural and thermodynamic properties (including phase equilibria) of globular protein solutions. The models I will envisage are generally obtained by coarse-graining procedures, where the full system is reduced to an “effective” one-component fluid; the resulting macromolecules are then described by single spherical interaction sites, or by a collection of spherical interaction sites, rigidly distributed in space so to represent the known molecular “geometry”. The tools I use are classical molecular dynamics and Monte Carlo simulations and integral equation theories of the liquid state based on thermodynamically self-consistent closures to the Ornstein-Zernike equation. As an overview of such an approach, I will discuss the following studies taken from my current scientific activity: the phase equilibria in lysozyme and gamma-crystallin solutions, based on single-site models obtained from the fit of experimental second virial coefficients; the structural correlations in multi-site models of lysozyme proteins, based on an explicit description of charged amino acid residues; the structural and thermodynamic properties of coarse-grain models based on the inversion of experimental structure factors.
Tea/coffee & biscuits will be served at 11h00