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/dataset/Molecular_dynamics_simulations_of_coronavirus_2019-nCoV_protease_model_in_complex_with_G75_and_G82_ligands_covalently_bound_/11788794
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资源简介：
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.
创建时间：
2020-02-03
