In Silico Design of Dimerization Interfaces in Drosophila melanogaster Glutathione Transferase

9F7K.pdb: Crystal structure of DmGSTD1 Contact_graph_freq.py: Python script used to compute contact frequencies MD_Parameter_Files.zip: Ensemble of parameters used to perform MD simulations MCSS.zip: Ensemble of scripts used to perform MCSS optimization: - job_MCSS_*.sh: Bash scripts used for MCSS optimization. - pyMCSS: Python package used in the FRD strategy. - SCRIPTS: Ensemble of python and rosetta scripts used for all the MCSS strategies Selected_Frames: Ensemble of most probable protein structures extracted in MD simulations of WT and all designed variants