Dataset of "Molecular Dynamics Simulations Unveil the Aggregation Patterns and Salting out of Polyarginines at Zwitterionic POPC Bilayers in Solutions of Various Ionic Strengths"

Molecular dynamics simulations are performed for a series of model cell-penetrating peptides (in particular nona-arginines) in aqueous solutions, in contact with model phosphocholine (POPC) membranes in conditions of different ionic strengths. The unusual aggregation properties of peptides at model lipid bilayers are analyzed and different sizes and lifetimes of aggregates are presented.This dataset contains molecular dynamics simulation data with trajectories, input files, and topology files for all studied systems. They contain low peptide concentration in water, low NaCl concentration, high NaCl concentration, low CaCl2 concentration, and high CaCl2 concentration.In addition to low peptide concentration, high peptide concentration in water, low NaCl concentration, high NaCl concentration, low CaCl2 concentration, and high CaCl2 concentration are also studied.本研究针对不同离子强度条件下与模型磷酸胆碱（phosphocholine, POPC）膜接触的水溶液体系，对一系列模型细胞穿透肽（尤其是九精氨酸（nona-arginines））开展分子动力学模拟。针对模型脂质双层表面肽类的异常聚集特性展开分析，并给出了聚集体的不同尺寸与存续时长。本数据集涵盖所有研究体系的分子动力学模拟数据，包含轨迹文件、输入文件与拓扑文件。这些研究体系涵盖水环境下的低肽浓度、低氯化钠浓度、高氯化钠浓度、低氯化钙浓度与高氯化钙浓度工况。除低肽浓度工况外，本研究还覆盖了水环境下的高肽浓度，以及前述低氯化钠、高氯化钠、低氯化钙与高氯化钙浓度工况。