Simulations of symmetric Lo and Ld compositions of DPPC/DOPC/Chol

Two all-atom simulation trajectories of symmetric liquid-ordered (Lo) and liquid-disordered (Ld) lipid bilayers composed of 1,2-dipalmitoyl-sn-glycero-3-phosphocholine (DPPC), 1,2-dioleoyl-sn-glycero-3-phosphocholine (DOPC) and cholesterol (Chol). The two mixtures are the tieline endpoints of DPPC/DOPC/Chol 40/40/20 and are as follows: Lo 56/9/35 and Ld 23/67/10. The bilayers were simulated with NAMD and the CHARMM36 force field for a total of 1015 ns (Ld) and 1088 ns (Lo) with a 2 fs time-step at 25C. Uploaded files include the last 390 ns (Ld) and 325 ns (Lo) of the equilibrated trajectories centered on the bilayer midplane (.dcd) and the corresponding structure files (.psf). Frame output interval is 40 ps. Also uploaded is a sample file with the NAMD input parameters used for the simulation.本数据集包含两组全原子模拟轨迹，分别对应由1,2-二棕榈酰-sn-甘油-3-磷酸胆碱（1,2-dipalmitoyl-sn-glycero-3-phosphocholine，DPPC）、1,2-二油酰-sn-甘油-3-磷酸胆碱（1,2-dioleoyl-sn-glycero-3-phosphocholine，DOPC）与胆固醇（cholesterol，Chol）构成的对称有序液相（liquid-ordered，Lo）与无序液相（liquid-disordered，Ld）脂质双分子层。 这两种混合体系为DPPC/DOPC/Chol体系（摩尔比40/40/20）的相平衡联结线端点，具体组分占比为：Lo相体系56/9/35，Ld相体系23/67/10。 该脂质双分子层采用NAMD软件与CHARMM36力场开展模拟，总模拟时长分别为1015 ns（Ld相）与1088 ns（Lo相），时间步长为2 fs，模拟温度控制为25℃。 上传文件包含平衡后模拟轨迹的最后片段：Ld相为390 ns、Lo相为325 ns，轨迹以双分子层中间平面为中心（文件格式为.dcd），同时附带对应的结构文件（.psf）。 轨迹帧输出间隔为40 ps。本次上传还包含一份用于该模拟的NAMD输入参数示例文件。