Seminar EMC2 : Nonlocal Dielectric Continuum Modeling and Finite Element Computing for Protein Electrostatics

Le prochain séminaire EMC2 aura lieu le mardi 25 juin à 14h en salle de séminaire du LJLL (15-16-309). L’exposé sera donné par Dexuan Xie (University of Wisconsin-Milwaukee).

Titre: Nonlocal Dielectric Continuum Modeling and Finite Element Computing for Protein Electrostatics 

Résumé: The calculation of electrostatics for proteins in solutions containing multiple ionic species is a fundamental task in the fields of structural biology, computational biochemistry, biophysics, and mathematical biology. While the Poisson-Boltzmann equation is one commonly used dielectric continuum model for such calculations, it may not work properly near highly charged biomolecular surfaces due to its neglect of water molecule polarization correlation and ionic size effects. To address these limitations, the nonlocal dielectric continuum modeling approach emerged about forty years ago and has been greatly improved in recent years mostly due to our work. In this seminar, I will present our developed nonlocal dielectric theory, introduce a nonlocal Poisson-Boltzmann model, along with its efficient finite element solvers, and discuss the relationships between nonlocal dielectric models and a Poisson-Fermi model, which appeared about twenty years ago to incorporate near and far field correlations and ion size effects. Our study has led to a nonlocal Poisson-Fermi double-layer model for solutions with multiple ionic species of varying ion sizes, whose numerical results have demonstrated the necessity of considering nonuniform ion sizes for electrostatic dielectric continuum modeling in complex biological environments. 

Meilleures salutations,
Mi-Song, Emmanuel & Thomas