Equilibrium geometry configurations of boronic acid inhibitors and NDM-1 metallo-beta-lactamase
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https://zenodo.org/record/4606674
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资源简介：
cpd-table.png - 2D structures of considered boronic acid inhibitors;
NDM-1_cpd_complexes.rar - equilibrium geometry configurations of the NDM-1 - inhibitor complexes calculated at the QM(PBE0-D3/6-31G**)/MM(AMBER) level of theory. Each folder contain pdb files with the entire system and with the QM subsystem.
创建时间：
2024-07-19
