Data from: A fixed mutation in the respiratory complex I impairs mitochondrial bioenergetics in the endangered Apennine brown bear

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_S4, S5, S6/: 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