Molecular dynamics simulations of coronavirus 2019-nCoV protease model in complex with G75 and G82 ligands (covalently bound)
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https://figshare.com/articles/Molecular_dynamics_simulations_of_coronavirus_2019-nCoV_protease_model_in_complex_with_G75_and_G82_ligands_covalently_bound_/11788794/1
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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.<br>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.
提供机构：
figshare
创建时间：
2020-02-03
