title: Molecular dynamics simulations of coronavirus 2019-nCoV protease model in complex with G75 and G82 ligands (covalently bound)
author: Marco Cespugli
description: Molecular dynamics simulations (500 ps MD at 310 K) of comparative model of novel coronavirus 2019-nCoV protease Mpro in complex with the covalently bound ligands G75 and G82. The starting position of the ligands has been respectively taken 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.