Molecular Dynamics Insights into Lanmodulin as a Selective Ligand for Rare-Earth Recovery

The separation of rare-earth elements (REEs), such as yttrium (Y) and lanthanum (La), is a significant
technological challenge because their chemical similarity makes separation processes poorly
selective, costly, and environmentally damaging due to the large amounts of waste they generate.
Lanmodulin (LanM)—a protein that exhibits high affinity for lanthanides compared with other metals,
such as calcium—was recently discovered and offers a potential green and selective alternative for
addressing the REE separation challenge. It has been demonstrated that metal immobilization by
LanM results from coordination of these atoms by amino acids such as glutamate (GLU) and aspartate
(ASP) in the active sites (EF1: D35-E46; EF2: D59-E70; EF3: D84-E94). In this study, we employed
classical molecular dynamics (MD) simulations using the GROMACS package to elucidate the binding
efficiency and structural stability of LanM when coordinated with different metal cofactors as well as
its apo-state.