This repository contains molecular dynamics (MD) simulation setups, scripts, and analyses to calculate the permeability coefficients of small solutes through different ELP membranes using the ISD model.
The sim_data folder contains notebooks for calculating permeability from the MD simulations, as well as analysis results for plotting. The systems include (i) solute permeability in ELP membranes with different thicknesses, (ii) permeability of solutes with different hydrophobicities, and (iii) water permeability in ELP membranes with different stabilities.