Molecular dynamics trajectories and analysis data for mutation-based mimics of histone glycation in the human nucleosome core particle (5AV6)

This repository provides molecular dynamics trajectories and selected processed analysis data for wild-type, glycated, and mutation-based mimic nucleosome core particle systems based on the human NCP structure 5AV6. The dataset supports a study of the site- and chemistry-dependent effects of histone glycation and evaluates the validity of glutamine and tyrosine substitutions as mimics of CML and MG-H1 at H2BK43, H4K31, and H3R42. Included are trajectories, system files, and representative analysis outputs for RMSD, RMSF, hydrogen bonds, salt bridges, DNA dynamics, and H3-latch interaction networks.