Enzyme-substrate complexes of enzymes performing P-O bond cleavage

1. Equilibrium geometry configurations of enzyme-substrate complexes calculated at the QM(PBE0-D3/6-31G**)/MM(CHARMM) level: pdb and psf files. 2. Molden files with coordinates of the QM subsystem and corresponding molecular orbitals.1. 在QM(PBE0-D3/6-31G**)/MM(CHARMM)计算水平下计算得到的酶-底物复合物平衡几何构型，相关文件格式为pdb与psf。 2. 包含QM子系统坐标及对应分子轨道信息的Molden格式文件。