Concerted regulation of NPC2 binding to endosomal/lysosomal membranes by bis(monoacylglycero)phosphate and sphingomyelin

All necessary input files and analysis scripts to set up and run simulations are included. 000README files within each directory contain a detailed explanation of the contents. For the unbiased simulations, the trajectories sampled every 10 ns are also included. The reweighting and other analysis scripts can be found within the relevant directories. DOPG2LBPA.tar.gz includes an archive with instructions and examples for converting a bilayer containing DOPG lipids generated by charmm-gui to LBPA lipids.

本数据集包含搭建并运行模拟所需的全部输入文件与分析脚本。各子目录下的000README文件均对目录内的内容提供详细说明。针对无偏模拟（unbiased simulations），本数据集同时包含每10纳秒采样一次的轨迹文件。重加权分析及其他分析脚本可于对应目录下获取。DOPG2LBPA.tar.gz为归档文件，其中包含将由CHARMM-GUI生成的含DOPG脂质的双层膜转换为LBPA脂质的操作说明与示例案例。