Data and code for: Structure-directed base substitution in a myoglobin-targeting DNA aptamer guided by molecular dynamics and per-residue MM-PBSA decomposition

Raw data and code supporting the manuscript “Structure-directed base substitution in a myoglobin-targeting DNA aptamer guided by molecular dynamics and per-residue MM-PBSA decomposition”. The record contains the HADDOCK inputs, cluster statistics and interface-contact workbooks for the wild-type aptamer–myoglobin complex (MYO10) and its twelve single-base variants; the GROMACS 2024.1 run inputs and complex-only 300 ns trajectories for the wild type and the three selected modified aptamers, Variant_15_T, Variant_15_C and Variant_16_T; the gmx_MMPBSA control files, per-frame outputs and per-residue MM-PBSA decomposition files for all four systems; and the scripts that generate every table and figure, listed in Section S16 of the Supporting Information. File names inside the archives use the short codes B15T (Variant_15_T), B15C (Variant_15_C) and AC16T (Variant_16_T); the README gives the mapping.