Walter Rocchia: 
Continuum Electrostatics: improving accuracy and looking into multi-scale simulations

It is well known that Electrostatics plays a fundamental role in many biological and
physical processes, and also that its accurate representation is a big challenge
from both the theoretical and the computational point of view. In this context,
continuum models speed up the calculations by abandoning the detailed atomistic
description while accounting for the linear electrostatic response of the media and
for the equilibrium average behavior of the ionic cloud in solution. In this work,
we enrich the Poisson-Boltzmann continuum model, working toward a higher accuracy of
predicted quantities characterizing biological processes. Our efforts seek a better
agreement with the results of atomistic simulations while keeping the computational
cost as low as possible. Particular attention will here be given to the problem of
Molecular Surface definition and to the use of a per residue dielectric constant
assignment, but other currently addressed issues will also be discussed, such as the
use of this approach to couple molecules described at the DFT level to "dielectric
placeholders" representing nanoparticles.