A domain decomposition method for the polarizable continuum model based on the solvent excluded surface

DOI10.1142/S0218202518500331MaRDI QIDQ4569323zbMATH OpenOpenAlexFDO

Authors Chaoyu Quan, Benjamin Stamm, Yvon Maday

Publication date 28 June 2018

Published in M\(^3\)AS. Mathematical Models \& Methods in Applied Sciences (Search for Journal in Brave)

Full work available at URL https://doi.org/10.1142/s0218202518500331

zbMATH Keywords

domain decomposition methodpolarizable continuum modelsolvent excluded surface

Mathematics Subject Classification ID

PDEs in connection with optics and electromagnetic theory (35Q60) Iterative numerical methods for linear systems (65F10) Spectral, collocation and related methods for boundary value problems involving PDEs (65N35) Multigrid methods; domain decomposition for boundary value problems involving PDEs (65N55) Suspensions (76T20) Electro- and magnetostatics (78A30)

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Cites work

• Adaptive finite element modeling techniques for the Poisson-Boltzmann equation
• Analysis of the parallel Schwarz method for growing chains of fixed-sized subdomains. I
• Challenges of living in the harsh environments: A mathematical modeling study
• Continuum solvation model: Computation of electrostatic forces from numerical solutions to the Poisson-Boltzmann equation
• Goal-oriented adaptivity and multilevel preconditioning for the Poisson-Boltzmann equation
• scientific article; zbMATH DE number 1313105 (Why is no real title available?)
• scientific article; zbMATH DE number 2208228 (Why is no real title available?)
• Mathematical analysis and calculation of molecular surfaces
• New applications of integral equations methods for solvation continuum models: Ionic solutions and liquid crystals
• On the Legendre-Gauss-Lobatto points and weights
• Wavelet BEM on molecular surfaces: solvent excluded surfaces

Cited in

(9)

• Mathematical methods in quantum chemistry. Abstracts from the workshop held March 18--24, 2018
• On the scalability of the Schwarz method
• INTEGRAL EQUATION METHODS FOR MOLECULAR SCALE CALCULATIONS IN THE LIQUID PHASE
• A Domain Decomposition Method for the Poisson--Boltzmann Solvation Models
• Wavelet BEM on molecular surfaces: solvent excluded surfaces
• Convergence analysis of a solver for the linear Poisson-Boltzmann model
• Analysis of a Schwarz-Fourier domain decomposition method
• Analysis of an inexact Schwarz domain decomposition method in 3D
• On a maximum principle in discretization with spherical harmonics

Describes a project that uses

Uses Software

• DelPhi
• APBS
• PDB2PQR
• ESES

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