Molecular simulation of nonfacilitated membrane permeation

Molecular simulation of nonfacilitated membrane permeation.

This is a review. Non-electrolytic compounds typically cross cell membranes by passive diffusion. The rate of permeation is dependent on the chemical properties of the solute and the composition of the lipid bilayer membrane. Predicting the permeability coefficient of a solute is important in pharmaceutical chemistry and toxicology. Molecular simulation has proven to be a valuable tool for mode...

Molecular Dynamics Simulation of Permeation in Polymers

Simulation of nanoparticle permeation through a lipid membrane.

A metric of nanoparticle toxicity is the passive permeability rate through cellular membranes. To assess the influence of nanoparticle morphology on this process, the permeability of buckyball-sized molecules through a representative lipid bilayer was investigated by molecular-dynamics simulation. When C(60) was compared with a prototypical opened C(60) molecule and a representative combustion-...

Diffusion through Porous Media: Ultrafiltration, Membrane Permeation and Molecular Sieving

This paper considers permeation through microporous or nanoporous inorganic membranes under the influence of an applied pressure gradient. In general membrane permeation may be considered as a diffusive process, driven by the gradient of chemical potential (which depends on both composition and pressure). The relative importance of these two factors varies greatly for different types of system....

Molecular dynamics simulation of membrane proteins.

Membrane proteins play crucial roles in a range of biological processes. High resolution structures provide insights into the functional mechanisms of membrane proteins, but detailed biophysical characterization of membrane proteins is difficult. Complementary to experimental techniques, molecular dynamics simulations is a powerful tool in providing more complete description of the dynamics and...