Exploring the bistable equilibrium of methylated CpG DNA recognition by the MBD2 protein

MD datasets and analysis code This repository contains the molecular dynamics (MD) simulation data and corresponding analysis scripts used to generate the figures in the associated manuscript. All files are packaged in the archive MBD2_mCpG_data.zip, organized into the following subfolders: Unbiased_MD_simulations_analysis: Contains the input files, trajectory data, and analysis scripts for the unbiased MD simulations. Biased_MD_simulations_analysis: Contains the input files, trajectory data, and analysis scripts for the biased MD simulations. Each folder includes a ReadMe.md file that provides detailed descriptions of the datasets and instructions for reproducing the analyses. The new MD simulations of MBD2-DNA complex with new variant of DNA, named DNA2, are saved in MBD2_mCpG_data_DNA2.zip file. NMR and fluorescence polarization data Experimental data from the NMR and fluorescence polarization assays are provided in the subfolder NMR_FP_experiments_data.