trp-cage miniprotein unfolding and folding dataset

本数据集由芝加哥大学化学系创建，包含1024条短轨迹，用于分析trp-cage miniprotein的展开和折叠过程。数据集通过增强采样方法生成，确保了在CV空间中的均匀分布。该数据集主要用于评估动态Galerkin近似（DGA）方法在计算化学动力学统计量方面的性能，并解决分子动力学模拟中由于多自由度导致的集体运动分析挑战。数据集的应用领域包括蛋白质折叠机制的研究，旨在通过量化反应路径来理解蛋白质的折叠过程。

This dataset was created by the Department of Chemistry, The University of Chicago, and contains 1024 short trajectories designed for analyzing the unfolding and folding processes of the trp-cage miniprotein. Generated via enhanced sampling methods, this dataset ensures a uniform distribution in the collective variable (CV) space. It is primarily used to evaluate the performance of the Dynamic Galerkin Approximation (DGA) method in calculating statistical quantities of computational chemical kinetics, and to address the challenges in collective motion analysis caused by multiple degrees of freedom in molecular dynamics simulations. The application scope of this dataset covers research on protein folding mechanisms, aiming to understand the protein folding process by quantifying reaction pathways.