Barnase-Barstar Binding Pathways

This is a collection of binding trajectories from the atomistic simulation of the Barnase-Barstar system presented in Protein–protein binding pathways and calculations of rate constants using fully-continuous, explicit-solvent simulations by Saglam and Chong. There is one representative trajectory from each of the five pathways identified.

The GRO file here is to be used as a "topology" file, so if your chosen MD viewer or analysis software includes the reference frame from the GRO file, be sure to delete the frame before running your analysis, etc. If you want to analyze just the first frame of a trajectory, load in the GRO/topology file, delete the frame from that file, load in the relevant XTC file and use the first frame from that.

Please cite the Saglam and Chong paper if you use these data.

本数据集源自Saglam与Chong发表于《Protein–protein binding pathways and calculations of rate constants using fully-continuous, explicit-solvent simulations》的研究中针对巴纳酶-巴星（Barnase-Barstar）蛋白系统的原子模拟结合轨迹集合，共包含所识别出的5条结合通路各一条代表性轨迹。

本文所用的GRO文件需作为拓扑（topology）文件使用。若您选用的分子动力学（Molecular Dynamics, MD）可视化或分析软件可读取GRO文件中的参考帧，请务必在开展分析前删除该帧。若仅需分析轨迹的首帧，请先加载GRO/拓扑文件并删除其中的参考帧，再载入对应的XTC轨迹文件并使用其首帧进行分析。

若您使用本数据集，请引用Saglam与Chong的该篇论文。