Data for Coarse-grained Intrinsically Disordered Proteins

This distribution compiles numerous physical properties for 2,585
intrinsically disordered proteins (IDPs) obtained by coarse-grained
molecular dynamics simulation. This combination comprises "Dataset
A" as reported in "Featurization strategies for polymer sequence
or composition design by machine learning" by Roshan A. Patel, Carlos
H. Borca, and Michael A. Webb (DOI: 10.1039/D1ME00160D). The specific IDP
sequences are sourced from version 9.0 of the DisProt database. The
simulations were performed using the LAMMPS molecular dynamics engine. The
interactions used for simulation are obtained from R. M. Regy , J.
Thompson , Y. C. Kim and J. Mittal , Improved coarse-grained model for
studying sequence dependent phase separation of disordered proteins,
Protein Sci., 2021, 1371 —1379.

本数据集汇编了通过粗粒度分子动力学模拟获得的2585种内在无序蛋白（intrinsically disordered proteins, IDPs）的多项物理性质。该数据集组合即罗尚·A·帕特尔（Roshan A. Patel）、卡洛斯·H·博尔卡（Carlos H. Borca）与迈克尔·A·韦伯（Michael A. Webb）在《基于机器学习的聚合物序列或组成设计的特征化策略》（Featurization strategies for polymer sequence or composition design by machine learning）一文中所报道的"数据集A"，其DOI为10.1039/D1ME00160D。所用的特定IDP序列来源于DisProt数据库9.0版本。本模拟采用LAMMPS分子动力学引擎完成，模拟所用的相互作用势取自R·M·雷吉（R. M. Regy）、J·汤普森（J. Thompson）、Y·C·金（Y. C. Kim）与J·米塔尔（J. Mittal）2021年发表于《蛋白质科学》的《用于研究无序蛋白序列依赖性相分离的优化粗粒度模型》一文，原文页码范围为1371—1379。