Tabulated free energy results from 5 ns MD simulation.
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https://figshare.com/articles/dataset/Tabulated_free_energy_results_from_5_ns_MD_simulation_/20083667
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资源简介：
Free energies, if available, are given for each compound at each docking site. The corresponding compound RMSD is also given as an indication of change from initial docked conformation at the start of simulation. The values reported are for the largest negative free energy value for each ligand/conformer/tautomer at each site. The parenthesis next to docking site indicates the total number of simulations at each site (i.e., 37 different combinations of derivatives with favorable docking scores were simulated at site DG22). Instances of missing values indicates that either there was no docking solution or that the docking score indicated an unfavorable interaction.
创建时间：
2022-06-16
