Molecular Dynamics simulations of SARS-CoV-2 main protease in monomeric/dimeric apo states starting from 6lu7 PDB structure

Data for the "Building Quantitative Bridges between Dynamics and Sequences of SARS-CoV‑2 Main Protease and a Diverse Set of Thirty-Two Proteins" accepted in the Journal of Chemical Information and Modeling.

1 microsecond long molecular dynamics simulations of SARS-CoV-2 main protease starting from 6lu7 PDB structure. All simulations are apo state simulations. Both monomeric state and dimeric state were investigated. Each case was triplicated starting from a different random see.