Set up details of all MD simulations at 310 K.

For each system, we describe the name of the system, the name of MD runs, the number of lipid and water molecules, the simulation time and the initial state of each MD run. To mimic the experimental neutral pH condition, the side-chains of Lys (Lys+), Arg (Arg+) and N-terminus (NH3+) are all charged. The C-terminus is amidated. Counterions (Na+) are added to neutralize the system.

针对每个模拟体系，我们将依次说明其体系名称、分子动力学（Molecular Dynamics, MD）运行的名称、脂质与水分子的数目、模拟时长以及每一次MD运行的初始状态。为模拟实验环境中的中性pH条件，赖氨酸（Lysine, Lys）、精氨酸（Arginine, Arg）的侧链以及N末端（NH3+）均带正电荷；C末端经过酰胺化修饰。体系中添加抗衡离子（Na+）以维持电中性。