All-atom simulation of DOPC with 40 mol% cholesterol

Fully hydrated all-atom bilayer of 1,2-dioleoyl-sn-glycero-3-phosphocholine (DOPC) with 40 mol% cholesterol (Chol). The bilayer was constructed with CHARMM-GUI and has 100 lipids per leaflet and no added salt ions. After equilibration in NAMD following CHARMM-GUI's 7-step protocol, the system was simulated at 25C (298K) with OpenMM for 2 microseconds. Uploaded are the structure file (.psf), trajectory centered on the bilayer midplane with output frequency 40 ps (50,200 frames total, .dcd) and a sample OpenMM input parameter file (.txt).本数据集包含摩尔占比为40%的胆固醇（Chol）与1,2-二油酰基-sn-甘油-3-磷酸胆碱（DOPC）构建的完全水合全原子双层膜体系。该双层膜通过CHARMM-GUI平台构建，每个脂质单层包含100个脂质分子且未添加额外盐离子。遵循CHARMM-GUI的七步规程，体系先在NAMD中完成平衡模拟，随后使用OpenMM于25摄氏度（298开尔文）下进行了时长2微秒的分子动力学模拟。 本次上传的文件包括：结构文件（.psf）、以双层膜中平面为中心的轨迹文件（输出频率为40皮秒，总计50200帧，格式为.dcd），以及一份OpenMM输入参数示例文件（.txt）。