Molecular Dynamics Simulation Dataset for "Hydrophobic Mismatch Drives Self-Organization of Designer Proteins into Synthetic Membranes"

This repository contains molecular dynamics (MD) simulation data from the study on the self-organization of designer proteins in synthetic membranes. The data includes simulations for different single lipid compositions (DOPC, DPPC, DYPC) denoted as [lipid]-PL* where PL stands for the different TMD constructs. Multi component simulation are named accordingly. The repository provides initial (eqi.gro) and final (prod.gro) coordinates for each simulation. The 'cmd' file in each directory outlines the assembly process of each simulation, and the 'mdp' folder contains all input files for the simulations.本仓库收录了一项关于合成膜中人工设计蛋白质自组织现象的研究的分子动力学（Molecular Dynamics, MD）模拟数据。本次模拟数据涵盖了不同单一脂质组分（DOPC、DPPC、DYPC）的模拟场景，其命名格式为`[lipid]-PL*`，其中PL指代不同的跨膜结构域（Transmembrane Domain, TMD）构建体。多组分模拟的命名规则与此保持一致。本仓库为每组模拟提供了初始坐标文件（eqi.gro）与最终坐标文件（prod.gro）。每个子目录下的`cmd`文件详述了各组模拟的组装流程，而`mdp`文件夹则存储了模拟所需的全部输入文件。