MD simulation of a model Gram-positive bilayer membrane (60% PG, 35% lysyl-PG, 5% CL)
收藏NIAID Data Ecosystem2026-05-01 收录
下载链接：
https://zenodo.org/record/8415045
下载链接
链接失效反馈官方服务：
资源简介：
Composition:
Model bilayer composition aimed at replicating the behavior of the Staphylococcus aureus membrane (See also Mohanan et al. Chem Sci 2020, 11, 4669: https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8159255/)
Per leaflet we have 48 POPG (16:0 / 18:1; -1 net charge), 28 DPPGK (16:0 / 16:0; +1 net charge), 4 TOCL1 (18:1,18:1 / 18:1,18:1; -1 net charge), giving 60% PG, 35% lysyl-PG, 5% CL. Bilayer is symmetric.
Technical details:
OpenMM 7.5.1
CHARMM36m force field
6,712 TIP3P waters
150 mM KCl (64 K+, 16 Cl-)
Temperature = 303.15 K
Trajectory output every 100 ps
Trajectory length = 500 ns ( = 5,000 frames)
(Standard CHARMM-GUI relaxation protocol)
创建时间：
2023-10-07
