Dynamic PDB

该数据集是一个大规模的数据集，包含了大约12.6千个蛋白质，每个蛋白质都经过了全原子分子动力学模拟，模拟时长为1微秒，以捕捉其构象变化，并附带了包括原子速度、力、势能和动能以及模拟环境温度在内的一系列物理性质的综合套件。该数据集涵盖了12,643条不同的蛋白质链，任务是对这些蛋白质链的轨迹进行预测。

This dataset is a large-scale collection containing approximately 12.6 thousand proteins. Each protein has been subjected to all-atom molecular dynamics simulations with a duration of 1 microsecond to capture its conformational changes, and is accompanied by a comprehensive suite of physical properties including atomic velocity, force, potential energy, kinetic energy, as well as the temperature of the simulation environment. This dataset covers 12,643 distinct protein chains, and the task is to perform trajectory prediction on these protein chains.

搜集汇总

背景与挑战

背景概述

Dynamic PDB是一个大规模蛋白质数据集，包含约12.6千个蛋白质，每个都通过全原子分子动力学模拟（时长为1微秒）来捕捉构象变化，并附带原子速度、力、势能和动能等物理性质。该数据集涵盖12,643条不同的蛋白质链，主要用于预测蛋白质链的轨迹，适用于蛋白质动力学和结构预测研究。