Molecular Simulation/Membrane permeability

thumb|A 0.1 ns molecular dynamics simulation of a dipalmitoylphosphatidylcholine bilayer. The simulation was performed using NAMD 2.10 and the CHARMM36 lipid force field. Hydrogen atoms on the lipid tails are omitted for clarity. The flux of a solute across a membrane is calculated from its permeability coefficient, P, and the concentration gradient across the bilayer (ΔC) P can be calculated using molecular simulation using the solubility-diffusion model,10.1021/j100066a040 Simulation of water transport through a lipid membrane The Journal of Physical Chemistry 98 15 4155–68 1994 Marrink Siewert-Jan Berendsen Herman J. C. 10.1016/j.bbamem.2015.12.014 Molecular simulation of nonfacilitated membrane permeation Biochimica et Biophysica Acta (BBA) - Biomembranes 1858 7 1672–87 2016 Awoonor-Williams Ernest Rowley Christopher N. w(z) is the potential of mean force of the solute along the transmembrane axes, z. D(z) is the diffusion coefficient profile. The interval [L,-L] spans the membrane. Derivation The solubility diffusion model can be derived from the Nernst-Planck equation, In this equation, J(z) is the flux of the solute through the membrane at the depth z . C(z) is the concentration of the solute. w(z) and D(z) are the potential of mean force and diffusivity, respectively. References