Simulation method of recovery ability of rare earth species of peptide and rare earth species recovery agent

摘要

PROBLEM TO BE SOLVED: To provide a method for simulating a complex-forming ability and a precipitation-forming ability of a peptide. A method for simulating the recovery ability of a rare earth species of a peptide, which is a dipole moment (DM) of a complex model of a peptide and a rare earth ion of the rare earth species to be recovered, and the lowest empty orbit of the complex model. (LUMO) simulates the rare earth species recovery ability of a peptide based on the localization or delocalization of the complex on the metal center and the aggregation energy (CE) of the complex model. [Selection diagram] Fig. 1