Coarse-grained simulation of CAV1-8S in a symmetric POPC/Chol bilayer

Simulation of CAV1-8S embedded in a symmetric bilayer composed of POPC/Chol 70/30 mol%. The system has 3250 lipids in the protein-proximal leaflet and 3500 lipids in the protein-distal leaflet, 150 mM salt (Na and Cl ions), and was constructed with CHARMM-GUI with initial dimensions of 45 x 45 x 26 nm. The simulation was run with the MARTINI 2.2 force field at 37C for a total of 22 us. Uploaded are the structure (.gro) file, the raw trajectory (.xtc) from the last 2 us (output every 0.1 ns), sample simulation parameters (.mdp) and the force field parameters (.itp). More details and results from the simulation can be found in Doktorova et al. 2025. PNAS. In press (https://doi.org/10.1101/2024.08.28.610209)