Conformational ensembles, Experimental Data and code accompanying "Determining accurate conformational ensembles of intrinsically disordered proteins at atomic resolution" K Borthakur, T Sisk, F Panei, M Bonomi, P Robustelli.

This dataset contains all code and computational and experimental data for the five intrinsically disordered proteins (Aβ40, ACTR, drkN-SH3, α-synuclein, and PaaA2) and three forcefields (a99SBdisp, c22star-TIP3P, Charmm36m) associated with the publication "Determining accurate conformational ensembles of intrinsically disordered proteins at atomic resolution" by Borthakur et al. . The repository is organized into the following archives: jupyter_notebooks.zip All Python Jupyter notebooks used for data analysis and figure generation in the study. PED_ensembles.zip Conformational ensembles for all protein systems in Protein Ensemble Database (PED) format. Max_Ent_Data.zip Contains five directories corresponding to the proteins studied: Ab40, ACTR, drkN, asyn, PaaA2 Each protein directory contains: Exp_Data — Experimental data files used for validation and reweighting. a99SBdisp, c22star-TIP3P, Charmm36m Within each force field directory, the Average_Data folder contains all MD-calculated observables used in the MaxEnt analysis.本数据集涵盖Borthakur等人发表的论文《以原子分辨率确定内在无序蛋白（intrinsically disordered proteins）的精准构象集合》中涉及的5种目标蛋白，分别为Aβ40、ACTR、drkN-SH3、α-突触核蛋白（α-synuclein）与PaaA2，以及3种力场（forcefield）：a99SBdisp、c22star-TIP3P、Charmm36m，包含相关的全部代码、计算数据与实验数据。 本数据集仓库按以下归档文件组织： 1. `jupyter_notebooks.zip`：包含本研究中用于数据分析与图表生成的全部Python Jupyter笔记本。 2. `PED_ensembles.zip`：以蛋白集合数据库（Protein Ensemble Database, PED）格式存储的所有蛋白体系的构象集合。 3. `Max_Ent_Data.zip`：内含对应所研究蛋白的5个目录，分别为Ab40、ACTR、drkN、asyn、PaaA2。 每个蛋白目录下包含： - `Exp_Data`：用于验证与重加权的实验数据文件。 - 三个力场子目录：a99SBdisp、c22star-TIP3P、Charmm36m。 在每个力场目录下，`Average_Data`文件夹存储了最大熵（MaxEnt）分析中所用的全部分子动力学（molecular dynamics, MD）计算可观测值。