Molecular dynamics trajectories for 630 coarse-grained drug-membrane permeations

摘要

Drug-membrane computer simulation setup; screening over both phospholipids and solute molecules. ( ) Background: Simulation setup of a solute (yellow) partitioning between water (not shown) and the lipid membrane. Foreground: Potential of mean force along the normal of the bilayer, ( ). ( ) Lipid membrane: Cartoon representations of the five phospholipids, differing in the number of unsaturated groups. ( ) Solute molecule: Combinatorics of all 105 CG Martini dimers. ( ) The present dataset contains the trajectory of each MD simulation.