The transport of small molecules across a phospholipid membrane is studied by molecular
dynamics simulations. The effects of size, hydrophobicity, and asphericity of the penetrants …

To obtain insight in the process of water permeation through a lipid membrane, we
performed molecular dynamics simulations on a phospholipid (DPPC)/water system with …

To reach their biological target, drugs have to cross cell membranes, and understanding
passive membrane permeation is therefore crucial for rational drug design. Molecular …

This Review illustrates the evaluation of permeability of lipid membranes from molecular
dynamics (MD) simulation primarily using water and oxygen as examples. Membrane …

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 …

Permeation of many small molecules through lipid bilayers can be directly observed in
molecular dynamics simulations on the nano-and microsecond timescale. While unbiased …

Molecular permeation through lipid membranes is a fundamental biological process that is
important for small neutral molecules and drug molecules. Precise characterization of free …

We investigate the dependence of single-particle diffusion coefficients on the size and
shape of the simulation box in molecular dynamics simulations of fluids and lipid …

Cell membrane permeation is required for most drugs to reach their biological target, and
understanding this process is therefore crucial for rational drug design. Recent molecular …

The transmembrane permeation of eight small (molecular weight< 100) organic molecules
across a phospholipid bilayer is investigated by multiscale molecular dynamics simulation …