Summary of metrics extracted from the MD simulations of the non-covalent ligand-protein complexes: Distance C-N (distance between thiolate of Cys25 and nitrile carbon of ligand, in Ångstroms) and RMSD of ligands from the initial docked conformation (in Ångstroms) during the second round of simulations.
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https://figshare.com/articles/dataset/Summary_of_metrics_extracted_from_the_MD_simulations_of_the_non-covalent_ligand-protein_complexes_Distance_C-N_distance_between_thiolate_of_Cys25_and_nitrile_carbon_of_ligand_in_ngstroms_and_RMSD_of_ligands_from_the_initial_docked_conformat/11410638
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资源简介：
Cells are colour coded according to experimentally determined inhibitory activity, orange: < 5 nM; tan: < 50 nM; red: > 1000 nM; white: not determined.
创建时间：
2019-12-19
