Molecular dynamics simulation of the permeation of 5ALA across the lipid bilayers of the stratum corneum

Input and output files for US-REST3 MD simulations of the permeation of 5ALA across a lipid bilayer representative of the lipid bilayers of the stratum corneum. Each folder corresponds to US-REST3 and conventional US calculations performer at different distances between the permeant and the centre of mass of the lipid bilayer.本数据集涵盖用于模拟5-氨基酮戊酸（5ALA）跨模拟角质层典型脂质双层渗透过程的US-REST3分子动力学（MD）模拟的输入与输出文件。每个文件夹对应于在渗透分子与脂质双层质心的不同间距下开展的US-REST3与常规伞形抽样（Umbrella Sampling，US）计算。