Walter Rocchia: Continuum Electrostatics: improving accuracy and looking into multi-scale simulations.
(Part II)
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.
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