title: Molecular dynamics simulations of coronavirus 2019-nCoV protease model in complex with G75 and G82 ligands
author: Marco Cespugli
description: Molecular dynamics simulations (300 ps MD at 300 K) of comparative model of novel coronavirus 2019-nCoV protease Mpro in complex with the ligands G75 and G82. The starting position of the ligands has been respectively copied from 3SZN and 3TIU PDB structures.The archives contain also an heatmap representing the protein-ligand contact frequencies. Green-boxed occurrences in the heatmap represent hydrogen bond formation during the simulation.