Published January 18, 2023 | Version v1
Dataset Open

MD simulation trajectory of POPE/CHOL (18.75 mol%) bilayer and related files

Authors/Creators

  • 1. University of Helsinki

Description

Simulation trajectory pre-equiblirated POPE/CHOL bilayer and related files from all-atom molecular dynamics simulations. The system contains 18.75mol% CHOL. Simulations have been performed with GROMACS-2021.2 with Lipid17 forcefield and TIP3P water model. The trajectory is 0-1000 ns, and we have disregarded the first 100 ns in our analysis.

The system in the trajectory consists of 104 POPE, 24 CHOL and 6400 water molecules. Temperature 310 K, pressure 1 bar.

Publication: https://doi.org/10.1016/j.bbamem.2022.183961

Files

Files (7.1 GB)

Name Size
md5:c5e3fdb260fc885c3c8b4807b5aced0a
831.1 MB Download
md5:ff3d56531cfebec1d3137f80ad33ffa0
98.5 MB Download
md5:992347631d65aae460169b8b1dbe9de5
915.3 kB Download
md5:4dae3851ec009f2ebc4b2a36deca4984
6.2 GB Download