Modeling and simulation of ion channels

C Maffeo, S Bhattacharya, J Yoo, D Wells… - Chemical …, 2012 - ACS Publications
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 …

Poisson–boltzmann–nernst–planck model

Q Zheng, GW Wei - The Journal of chemical physics, 2011 - pubs.aip.org
The Poisson–Nernst–Planck (PNP) model is based on a mean-field approximation of ion
interactions and continuum descriptions of concentration and electrostatic potential. It …

Variational multiscale models for charge transport

GW Wei, Q Zheng, Z Chen, K **a - siam REVIEW, 2012 - SIAM
This work presents a few variational multiscale models for charge transport in complex
physical, chemical, and biological systems and engineering devices, such as fuel cells, solar …

Second-order Poisson–Nernst–Planck solver for ion transport

Q Zheng, D Chen, GW Wei - Journal of computational physics, 2011 - Elsevier
Abstract The Poisson–Nernst–Planck (PNP) theory is a simplified continuum model for a
wide variety of chemical, physical and biological applications. Its ability of providing …

Computational modeling of ion transport through nanopores

N Modi, M Winterhalter, U Kleinekathöfer - Nanoscale, 2012 - pubs.rsc.org
Nanoscale pores are ubiquitous in biological systems while artificial nanopores are being
fabricated for an increasing number of applications. Biological pores are responsible for the …

[HTML][HTML] Surging footprints of mathematical modeling for prediction of transdermal permeability

N Goyal, P Thatai, B Sapra - asian journal of pharmaceutical sciences, 2017 - Elsevier
In vivo skin permeation studies are considered gold standard but are difficult to perform and
evaluate due to ethical issues and complexity of process involved. In recent past, a useful …

Multiscale, multiphysics and multidomain models I: Basic theory

GW Wei - Journal of Theoretical and Computational Chemistry, 2013 - World Scientific
This work extends our earlier two-domain formulation of a differential geometry based
multiscale paradigm into a multidomain theory, which endows us the ability to …

Conic shapes have higher sensitivity than cylindrical ones in nanopore DNA sequencing

B Tu, S Bai, B Lu, Q Fang - Scientific reports, 2018 - nature.com
Nanopores have emerged as helpful research tools for single molecule detection. Through
continuum modeling, we investigated the effects of membrane thickness, nanopore size, and …

Molecular dynamics simulations of reverse osmosis in silica nanopores

B Wild, CE White, IC Bourg - The Journal of Physical Chemistry C, 2022 - ACS Publications
Selective transport of water, salt, and ionic current across water-filled nanopores is a key
feature in a variety of natural and engineered systems including geologic media, biological …

Effect of surface charge density and electro-osmotic flow on ionic current in a bipolar nanopore fluidic diode

K Pal Singh, M Kumar - Journal of Applied Physics, 2011 - pubs.aip.org
We have simulated bipolar nanopore fluidic diodes for different values of surface charge
densities, electrolyte concentrations, and thickness of transition zone. Nanopore enrichment …