Equilibrium geometry configurations of boronic acid inhibitors and NDM-1 metallo-beta-lactamase

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.cpd-table.png —— 所考察硼酸类抑制剂的二维结构文件；NDM-1_cpd_complexes.rar —— 经QM(PBE0-D3/6-31G**)/MM(AMBER)理论计算级别计算得到的NDM-1-抑制剂复合物的平衡几何构型压缩包；每个文件夹内均包含对应完整体系与量子力学子系统的PDB（Protein Data Bank）格式文件。