Molecular dynamics simulations of coronavirus 2019-nCoV protease model in complex with G75 and G82 ligands
收藏Figshare2020-02-02 更新2026-04-08 收录
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https://figshare.com/articles/Molecular_dynamics_simulations_of_coronavirus_2019-nCoV_protease_model_in_complex_with_G75_and_G82_ligands/11771286/1
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资源简介：
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.<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.<br>
创建时间：
2020-01-31
