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Tytuł artykułu

Nonlocal Electrostatics in Spherical Geometries Using Eigenfunction Expansions of Boundary-Integral Operators

Treść / Zawartość

Warianty tytułu

Języki publikacji

EN

Abstrakty

EN
In this paper, we present an exact, infinite-series solution to Lorentz nonlocal continuum electrostatics for an arbitrary charge distribution in a spherical solute. Our approach relies on two key steps: (1) re-formulating the PDE problem using boundary-integral equations, and (2) diagonalizing the boundaryintegral operators using the fact that their eigenfunctions are the surface spherical harmonics. To introduce this uncommon approach for calculations in separable geometries, we first re-derive Kirkwood’s classic results for a protein surrounded concentrically by a pure-water ion-exclusion (Stern) layer and then a dilute electrolyte, which is modeled with the linearized Poisson–Boltzmann equation. The eigenfunctionexpansion approach provides a computationally efficient way to test some implications of nonlocal models, including estimating the reasonable range of the nonlocal length-scale parameter λ. Our results suggest that nonlocal solvent response may help to reduce the need for very high dielectric constants in calculating pHdependent protein behavior, though more sophisticated nonlocal models are needed to resolve this question in full. An open-source MATLAB implementation of our approach is freely available online.

Słowa kluczowe

Wydawca

Rocznik

Tom

3

Numer

1

Opis fizyczny

Daty

otrzymano
2014-08-24
zaakceptowano
2014-12-11
online
2015-01-14

Twórcy

  • Dept. of Mechanical and Industrial Engineering, Northeastern University,
    Boston MA 02115
  • Computation Institute, University of Chicago, Chicago IL 60637
autor
  • Google Inc., Mountain View CA 94041

Bibliografia

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Bibliografia

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