Data for 'The Cytochrome b m.14849T>C (S35P) Variant Induces Structural and Dynamic Alterations in the Heme bL Microenvironment in Multisystem Diseases'

This dataset contains molecular dynamics simulation trajectories and associated structural analysis data generated to investigate the structural and energetic consequences of the MT-CYB m.14849T>C (p.Ser35Pro) variant in the Cytochrome b subunit of human mitochondrial Complex III. All-atom molecular dynamics simulations were performed for both the wild-type (WT) and S35P mutant systems to assess mutation-associated alterations in the heme bL microenvironment and inter-heme geometry. The uploaded files include simulation trajectories, topology files, equilibrated structures, and representative molecular dynamics movies illustrating local conformational dynamics in the heme bL–proximal region. In addition, the dataset contains analysis outputs used in the manuscript, including RMSD, RMSF, radius of gyration (Rg), solvent accessible surface area (SASA), hydrogen bond occupancy, radial distribution function (RDF), principal component analysis (PCA), free energy landscape (FEL), Molecular Mechanics Poisson-Boltzmann Surface Area (MM-PBSA) and inter-heme Fe(bL)–Fe(bH) distance measurements. These data support the findings reported in the associated manuscript investigating the structural and dynamic effects of the MT-CYB p.Ser35Pro variant on the organization of the heme bL binding environment in mitochondrial Complex III. All simulation trajectories and analysis outputs are provided to ensure reproducibility and enable further structural and dynamical investigations.