ATP binding affinity with HER2 WT and the mutants

These are the trajectory and the parameter files from the MD simulation for HER2 with ATP bound state. After 1 us of MD simulation for three times, for each of the mutant markov modeling was applied and the most probable states from the markov modeling was used for the MMPBSA simulation. This trajectory included here were taken from the markov modeling and then used for the binding affinity and per residue decomposition analysis using MMPBSA.py module in amber.

本数据集包含三磷酸腺苷（Adenosine Triphosphate, ATP）结合态HER2的分子动力学（Molecular Dynamics, MD）模拟轨迹与参数文件。研究团队针对该体系完成了3轮时长各为1微秒的MD模拟，针对每一株突变体均应用马尔可夫建模（Markov modeling）进行分析，并将马尔可夫建模得到的最概然状态用于MMPBSA模拟。本次收录的轨迹取自上述马尔可夫建模结果，随后借助Amber软件中的MMPBSA.py模块完成了结合亲和力计算与单残基分解分析。