Expositor: Dr. Christopher Cooper, de la Universidad Técnica Federico Santa María

Fecha: viernes 5 de julio 2019, a las 12:00 horas.

Lugar: Auditorio de la Facultad de Ciencias, Edificio Decanato, Avenida Gran Bretaña 1111, Playa Ancha, Valparaíso.

Abstract: Electrostatics plays a key role in molecular solvation, making it important to have an appropriate treatment of the solvent. Even though these problems are usually addressed with explicit solvent models, through molecular dynamics, an implicit representation using continuum electrostatics offers an efficient, and accurate, alternative for solvation energy calculations. In particular, continuum electrostatic theory yields a system of partial differential equations in a domain that is divided into two regions (solute and solvent), with the Poisson equation governing the electrostatic potential inside the solute, and the Poisson-Boltzmann equation in the solvent (to account for mobile ions), interfaced by a molecular surface. We formulate the system of differential equations in integral form, where the integral runs on the molecular surface, and solve it with a treecode-accelerated boundary element method on GPUs.

This implicit-solvent model is inherently an interface problem, and in this talk we will discuss the advantages of a boundary-integral-based formulation in this context. We will show results of this approach to simulate different aspects of biomolecular solvation, such as charge asymmetry, polarizable force fields, and non-polar solvation. Even though the physical settings are in the nanoscale regime, we will see that the continuum approximation offers an accurate description of the problem.