MD22_AT_AT_CG_CG

Dataset containing MD trajectories of AT-AT-CG-CG DNA base pairs from the MD22 benchmark set. MD22 represents a collection of datasets in a benchmark that can be considered an updated version of the MD17 benchmark datasets, including more challenges with respect to system size, flexibility and degree of non-locality. The datasets in MD22 include MD trajectories of the protein Ac-Ala3-NHMe; the lipid DHA (docosahexaenoic acid); the carbohydrate stachyose; nucleic acids AT-AT and AT-AT-CG-CG; and the buckyball catcher and double-walled nanotube supramolecules. Each of these is included here in a separate dataset, as represented on sgdml.org. Calculations were performed using FHI-aims and i-Pi software at the DFT-PBE+MBD level of theory. Trajectories were sampled at temperatures between 400-500 K at 1 fs resolution.

本数据集取自MD22基准测试集，包含AT-AT-CG-CG DNA碱基对的分子动力学（Molecular Dynamics, MD）轨迹。MD22基准测试集是一组数据集的集合，可视为MD17基准数据集的更新版本，在体系规模、分子柔性与非局域性程度上设置了更具挑战性的测试场景。该基准集涵盖的数据集包含以下对象的分子动力学轨迹：蛋白质Ac-Ala3-NHMe、脂质二十二碳六烯酸（DHA，docosahexaenoic acid）、碳水化合物水苏糖（stachyose）、核酸AT-AT与AT-AT-CG-CG，以及巴基球捕手与双壁碳纳米管超分子。如sgdml.org所示，上述每一类对象均以独立数据集的形式收录于本数据集。所有计算均基于DFT-PBE+MBD理论级别，通过FHI-aims与i-Pi软件完成。轨迹采样温度区间为400~500开尔文，时间分辨率为1飞秒（fs）。

搜集汇总

背景与挑战

背景概述

MD22_AT_AT_CG_CG数据集包含AT-AT-CG-CG DNA碱基对的分子动力学轨迹，是MD22基准测试集的一部分，用于数据驱动的原子间势能研究。数据集采用DFT-PBE+MBD理论计算，包含10,153个构型和1,198,054个原子，主要元素为碳、氢、氮和氧。