title: Application of the thin-shell formulation to the numerical modeling of Stern layer in biomolecular electrostatics.
abstract: In this article, the thin-shell formulation is applied to efficiently modeling the Stern layer within computational algorithms oriented toward the boundary element solution of the linearized Poisson-Boltzmann equation. The attention is focused on the calculation of the electrostatic potential in proximity to a biomolecule immersed in an electrolyte medium. Following the proposed approach, the Stern layer is made to collapse to a zero-thickness region (two-dimensional surface) with interface conditions linking the electrostatic potential over the molecular and the bulk ion accessible surfaces. Advantages lie in the limitation of divergent integral problems and in the halving of the unknown number, with a significant impact on computational time and memory requirements when modeling large biomolecules.
authors.affiliation: Istituto Nazionale di Ricerca Metrologica (INRIM), Strada delle Cacce 91, Torino 10135, Italy. a.manzin@inrim.it
authors.forename: Alessandra
authors.initials: A
authors.lastname: Manzin
authors.forename: Oriano
authors.initials: O
authors.lastname: Bottauscio
authors.forename: Domenico Patrizio
authors.initials: DP
authors.lastname: Ansalone
mesh_terms: D000465:Algorithms; D019295:Computational Biology; D003198:Computer Simulation; D004573:Electrolytes / Q000737:chemistry; D008567:Membranes, Artificial; D017711:Nonlinear Dynamics; D009696:Nucleic Acids / Q000737:chemistry*; D011506:Proteins / Q000737:chemistry*; D055672:Static Electricity; D013499:Surface Properties
chemical_list: D004573:Electrolytes; D008567:Membranes, Artificial; D009696:Nucleic Acids; D011506:Proteins