Induction of Rare Conformation of Oligosaccharide by Binding to Calcium-dependent Bacterial Lectin: X-ray Crystallography and Modelling Study

Parameters, inputs and trajectories for 600 ns molecular dynamics of Pseudomonas aeruginosa lectin LecB in complex with Lewis x tetrasaccharide using the most promising Setup4 (see the publication).本数据集包含铜绿假单胞菌凝集素LecB与Lewis X四糖（Lewis x tetrasaccharide）复合物的600纳秒分子动力学（molecular dynamics）模拟所需的参数、输入文件及轨迹文件，所用模拟设置为性能最优的Setup4（详见已发表论文）。