TonB C-terminal domain simulation with amberff03ws (5 replicas)

MD simulations of the folded C-terminal domain of TonB (residues 195-285) with amberff03ws force field. Five replicas from different starting structures from taken from RCSB PDB: 5LW8 (model 1, 5, 10, 15 and 20). Simulations were run wtih 40 mM NaCl at 303 K. The trajectory has a saving frequency of 10 ps.本数据集包含TonB蛋白折叠型C端结构域（残基195-285）的分子动力学（Molecular Dynamics, MD）模拟数据，模拟采用amberff03ws力场。模拟共设置5个重复体系，其初始结构均取自RCSB蛋白质数据库（Research Collaboratory for Structural Bioinformatics Protein Data Bank, RCSB PDB）条目5LW8的第1、5、10、15及20个模型；模拟体系中氯化钠浓度为40 mM，模拟温度维持在303开尔文；轨迹文件的保存频率为10皮秒（ps）。