Data from: A fixed mutation in the respiratory complex I impairs mitochondrial bioenergetics in the endangered Apennine brown bear
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Description This dataset contains all molecular dynamics (MD) simulation post-processed data supporting the analysis presented in our study on the impact of the G527E mutation in the ND5 subunit of mitochondrial Complex I from the endangered Apennine brown bear (Ursus arctos marsicanus). The simulations compare three systems: the naturally occurring Apennine variant, a control variant (CTRL), and the engineered G527E variant (E527). The data are organized into directories corresponding to the main analyses reported in the manuscript and supplementary materials: Figure_4/: A_RMSF/: Root Mean Square Fluctuation data for selected backbone atoms across systems. B_Contacts/: Atomic contact profiles (within 15 Å) across three replicates for each system. D_Water/: Time-resolved hydration data in key subunit interfaces for the ND5-ND4 channel. Starting_coordinates/: GROMACS coordinate files (.gro) for three simulation replicates per system, capturing representative snapshots used as MD input. Supplementary_Figure_S3, S4, S5/: These folders include projection of the backbone trajectories along the first eigenvector of the motion obtained by PCA (.pdb files) of the ND5 subunit and hydration profiles (.dat files) corresponding to key water channels within Complex I. Each file is systematically named to specify the system (i.e., Apennine, E527, or CTRL), the type of measurement, and the replicate number. Applications: This dataset is intended to support the validation and reproducibility of our structural and functional findings. File formats: Includes .xvg, .dat, .pdb, and .gro files compatible with GROMACS, VMD, and standard scientific plotting tools. Keywords: ND5, Complex I, G527E mutation, Apennine brown bear, mitochondrial bioenergetics, molecular dynamics, hydration, respiratory chain, GROMACS
数据集说明 本数据集包含所有经后处理的分子动力学（MD, Molecular Dynamics）模拟数据，可支撑本研究针对濒危亚平宁棕熊（Ursus arctos marsicanus）线粒体复合物I（Complex I）ND5亚基G527E突变影响的分析工作。本次模拟对比了三类系统：天然存在的亚平宁变异株、对照变异株（CTRL）以及工程化构建的G527E变异株（E527）。 数据按照论文及补充材料中报道的主要分析类别划分至对应目录： Figure_4/： A_RMSF/：各系统所选主链原子的均方根波动（RMSF, Root Mean Square Fluctuation）数据。 B_Contacts/：各系统三次重复实验的原子间距≤15 Å范围内的原子接触分布数据。 D_Water/：ND5-ND4通道关键亚基界面的时间分辨水合数据。 Starting_coordinates/： 每个系统对应三次模拟重复的GROMACS坐标文件（.gro格式），包含用作MD模拟输入的代表性初始快照。 Supplementary_Figure_S3, S4, S5/： 此类文件夹包含通过主成分分析（PCA, Principal Component Analysis）得到的ND5亚基运动第一特征向量方向上的主链轨迹投影文件（.pdb格式），以及对应复合物I内关键水通道的水合分布数据文件（.dat格式）。所有文件均采用标准化命名规则，可明确标识所属系统（即亚平宁、E527或CTRL）、测量类型以及重复编号。 应用场景： 本数据集旨在支撑本研究结构与功能发现的验证与可重复性研究。 文件格式： 包含兼容GROMACS、VMD及标准科学绘图工具的.xvg、.dat、.pdb与.gro格式文件。 关键词： ND5、复合物I、G527E突变、亚平宁棕熊、线粒体生物能学、分子动力学、水合作用、呼吸链、GROMACS
