An implicit boundary integral method for computing electric potential of macromolecules in solvent

Published

Journal Article

© 2018 Elsevier Inc. A numerical method using implicit surface representations is proposed to solve the linearized Poisson–Boltzmann equation that arises in mathematical models for the electrostatics of molecules in solvent. The proposed method uses an implicit boundary integral formulation to derive a linear system defined on Cartesian nodes in a narrowband surrounding the closed surface that separates the molecule and the solvent. The needed implicit surface is constructed from the given atomic description of the molecules, by a sequence of standard level set algorithms. A fast multipole method is applied to accelerate the solution of the linear system. A few numerical studies involving some standard test cases are presented and compared to other existing results.

Full Text

Duke Authors

Cited Authors

  • Zhong, Y; Ren, K; Tsai, R

Published Date

  • April 15, 2018

Published In

Volume / Issue

  • 359 /

Start / End Page

  • 199 - 215

Electronic International Standard Serial Number (EISSN)

  • 1090-2716

International Standard Serial Number (ISSN)

  • 0021-9991

Digital Object Identifier (DOI)

  • 10.1016/j.jcp.2018.01.021

Citation Source

  • Scopus