Modeling and simulation of ion channels
Transport of ions through pores in membranes is a process of fundamental importance to
cell biology. In living organisms, such transport is facilitated by ion channels that utilize the …
cell biology. In living organisms, such transport is facilitated by ion channels that utilize the …
Electroosmosis in nanopores: computational methods and technological applications
Electroosmosis is a fascinating effect where liquid motion is induced by an applied electric
field. Counter ions accumulate in the vicinity of charged surfaces, triggering a coupling …
field. Counter ions accumulate in the vicinity of charged surfaces, triggering a coupling …
Molecular mean-field theory of ionic solutions: A Poisson-Nernst-Planck-Bikerman model
We have developed a molecular mean-field theory—fourth-order Poisson–Nernst–Planck–
Bikerman theory—for modeling ionic and water flows in biological ion channels by treating …
Bikerman theory—for modeling ionic and water flows in biological ion channels by treating …
Poisson-Nernst-Planck-Fermi theory for modeling biological ion channels
A Poisson-Nernst-Planck-Fermi (PNPF) theory is developed for studying ionic transport
through biological ion channels. Our goal is to deal with the finite size of particle using a …
through biological ion channels. Our goal is to deal with the finite size of particle using a …
Simulations of cyclic voltammetry for electric double layers in asymmetric electrolytes: A generalized modified poisson–nernst–planck model
This paper presents a generalized modified Poisson–Nernst–Planck (MPNP) model derived
from first principles based on excess chemical potential and Langmuir activity coefficient to …
from first principles based on excess chemical potential and Langmuir activity coefficient to …
Multiscale modeling of ion diffusion in cement paste: electrical double layer effects
Understanding the mechanism of ion diffusion in hardened cement paste is of great
importance for predicting long-term durability of concrete structures. Gel pores in calcium …
importance for predicting long-term durability of concrete structures. Gel pores in calcium …
A positive and energy stable numerical scheme for the Poisson–Nernst–Planck–Cahn–Hilliard equations with steric interactions
Y Qian, C Wang, S Zhou - Journal of Computational Physics, 2021 - Elsevier
In this work, we consider numerical methods for the Poisson–Nernst–Planck–Cahn–Hilliard
(PNPCH) equations with steric interactions, which correspond to a non-constant mobility H …
(PNPCH) equations with steric interactions, which correspond to a non-constant mobility H …
Accurate modeling of a biological nanopore with an extended continuum framework
Despite the broad success of biological nanopores as powerful instruments for the analysis
of proteins and nucleic acids at the single-molecule level, a fast simulation methodology to …
of proteins and nucleic acids at the single-molecule level, a fast simulation methodology to …
Positivity preserving finite difference methods for Poisson–Nernst–Planck equations with steric interactions: Application to slit-shaped nanopore conductance
To study ion transport in electrolyte solutions, we propose numerical methods for a modified
Poisson–Nernst–Planck model with ionic steric effects (SPNP). Positivity preserving …
Poisson–Nernst–Planck model with ionic steric effects (SPNP). Positivity preserving …
Local structure-preserving relaxation method for equilibrium of charged systems on unstructured meshes
This work considers charged systems described by the modified Poisson–Nernst–Planck
(PNP) equations, which incorporate ionic steric effects and the Born solvation energy for …
(PNP) equations, which incorporate ionic steric effects and the Born solvation energy for …