MD simulations AURKB

This folders contain raw simulation data associated to the publication:

D. Segura-Pena et al. eLife 2023

doi: https://doi.org/10.7554/eLife.85328

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The folder TOPOLOGIES contains all topology files, coordinates, and md input in GROMACS format.
The folder TRAJECTORIES contains the trajectories produced by molecular dynamics simulations.

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The folder and file names follow the acronyms introduced in the article:

NO-P --> unphosphorylated system
LOOP-P --> System phosphorylated in the AURK activation loop
IN-P --> System phosphorylated in TSS motif of IN-box
ALL-P --> fully phosphorylated system

HM --> fully phosphorylated AURKB sequence modelled on the x-ray structure of AURKC
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The two folder AURKB, AURKC refer to simulations of Aurora-B and Aurora-C respectively.

本系列文件夹包含与下述研究相关的原始模拟数据：D. Segura-Pena 等，《eLife》，2023年，DOI：https://doi.org/10.7554/eLife.85328。其中TOPOLOGIES文件夹存储所有GROMACS格式的拓扑文件、坐标文件及分子动力学输入文件；TRAJECTORIES文件夹存储分子动力学模拟生成的轨迹文件。

文件夹与文件名遵循论文中提出的缩写规则：
NO-P → 未磷酸化体系
LOOP-P → AURK激活环区域磷酸化体系
IN-P → IN-box结构域TSS基序磷酸化体系
ALL-P → 完全磷酸化体系
HM → 以AURKC的X射线晶体结构为模板建模得到的完全磷酸化AURKB序列体系

子文件夹AURKB与AURKC分别对应极光激酶B（Aurora-B）与极光激酶C（Aurora-C）的模拟实验。