Accurate evaluation of electrostatics for macromolecules in solution
From MaRDI portal
Publication:1884171
DOI10.4310/MAA.2003.v10.n2.a9zbMath1099.92500MaRDI QIDQ1884171
Wei-Cheng Wang, Jian-Guo Liu, I.-Liang Chern
Publication date: 25 October 2004
Published in: Methods and Applications of Analysis (Search for Journal in Brave)
Full work available at URL: https://projecteuclid.org/euclid.maa/1119018759
Related Items (37)
Enriched gradient recovery for interface solutions of the Poisson-Boltzmann equation ⋮ A finite element iterative solver for a PNP ion channel model with Neumann boundary condition and membrane surface charge ⋮ Discontinuous bubble immersed finite element method for Poisson-Boltzmann-Nernst-Planck model ⋮ A new block preconditioner and improved finite element solver of Poisson-Nernst-Planck equation ⋮ Model reduction-based initialization methods for solving the Poisson-Nernst-Planck equations in three-dimensional ion channel simulations ⋮ Regularization methods for the Poisson-Boltzmann equation: comparison and accuracy recovery ⋮ Computational modeling of protein conformational changes -- application to the opening SARS-CoV-2 spike ⋮ Biomolecular surface construction by PDE transform ⋮ Poisson-Nernst-Planck equations for simulating biomolecular diffusion-reaction processes. I: Finite element solutions ⋮ SDPBS web server for calculation of electrostatics of ionic solvated biomolecules ⋮ Numerical methods for the Poisson-Fermi equation in electrolytes ⋮ New solution decomposition and minimization schemes for Poisson-Boltzmann equation in calculation of biomolecular electrostatics ⋮ A finite difference method and analysis for 2D nonlinear Poisson-Boltzmann equations ⋮ On developing stable finite element methods for pseudo-time simulation of biomolecular electrostatics ⋮ Weak formulations of the nonlinear Poisson-Boltzmann equation in biomolecular electrostatics ⋮ Some Random Batch Particle Methods for the Poisson-Nernst-Planck and Poisson-Boltzmann Equations ⋮ A regularization approach for solving the super-Gaussian Poisson-Boltzmann model with heterogeneous dielectric functions ⋮ Convergence of a diffuse interface Poisson-Boltzmann (PB) model to the sharp interface PB model: a unified regularization formulation ⋮ A two-component matched interface and boundary (MIB) regularization for charge singularity in implicit solvation ⋮ A kernel-free boundary integral method for the nonlinear Poisson-Boltzmann equation ⋮ Calculation of electrostatic free energy for the nonlinear Poisson-Boltzmann model based on the dimensionless potential ⋮ Reliable computer simulation methods for electrostatic biomolecular models based on the Poisson-Boltzmann equation ⋮ A new analysis of electrostatic free energy minimization and Poisson-Boltzmann equation for protein in ionic solvent ⋮ Differential geometry based solvation model II: Lagrangian formulation ⋮ An Effective Finite Element Iterative Solver for a Poisson--Nernst--Planck Ion Channel Model with Periodic Boundary Conditions ⋮ On regularization of charge singularities in solving the Poisson-Boltzmann equation with a smooth solute-solvent boundary ⋮ Discontinuous Bubble Immersed Finite Element Method for Poisson-Boltzmann Equation ⋮ Multi-Scale Deep Neural Network (MscaleDNN) for Solving Poisson-Boltzmann Equation in Complex Domains ⋮ A Poisson-Boltzmann solver on irregular domains with Neumann or Robin boundary conditions on non-graded adaptive grid ⋮ Second-order Poisson-Nernst-Planck solver for ion transport ⋮ Application of Sobolev gradient method to Poisson-Boltzmann system ⋮ Finite Element Modeling of Biomolecular Systems in Ionic Solution ⋮ A hybrid solver of size modified Poisson-Boltzmann equation by domain decomposition, finite element, and finite difference ⋮ Interface solutions of partial differential equations with point singularity ⋮ Regularization of Poisson--Boltzmann Type Equations with Singular Source Terms Using the Range-Separated Tensor Format ⋮ Parallel Adaptive Finite Element Algorithms for Solving the Coupled Electro-diffusion Equations ⋮ Graphical Processing Unit accelerated Poisson equation solver and its application for calculation of single ion potential in ion-channels
Uses Software
This page was built for publication: Accurate evaluation of electrostatics for macromolecules in solution