Supporting Data fro "Mechanistic Insights into Substrate Recognition by the Key Quorum-Sensing Regulator Protein SepM in Streptococcus mutans"

Details for the Compressed directory "Data" The directory contains sub-directories MDP_files, Mutations and Proposed_Models Proposed_Models contains two PDB structure files 21-CSP: SepM (Productive_state) and 21-CSP: SepM (Unproductive_state) Mutations contains topologies and initial/final structures for amino acid mutations in complex states. MDP_files Contains MD parameter files used in the alchemical simulations. Details for the Compressed directory "Trajectory_Movie" The directory contains 2 movies : movie_wildtype.mp4 and movie_mutant.mp4 movie_wildtype.mp4 is a trajectory movie of 21-CSP: SepM (wild type) sampling both the productive and unproductive state. movie_mutant.mp4 is a trajectory movie of 21-CSP: SepM (mutant here, F11A) sampling only the unproductive state.