QM Investigation of Rare Earth Ion Interactions with First Hydration Shell Waters and Protein-Based Coordination Models.

ABSTRACT: Conventional methods for extracting rare earth metals (REMs) from mined mineral ores are inefficient, expensive, and environmentally damaging. Recent discovery of lanmodulin (LanM), a protein that coordinates REMs with high-affinity and selectivity over competing ions, provides inspiration for new REM refinement methods. Here, we used quantum mechanical (QM) methods to investigate trivalent lanthanide cation (Ln³⁺) interactions with coordination systems representing bulk solvent water and protein binding sites. Energy decomposition analysis (EDA) showed differences in the energetic components of Ln³⁺ interaction with representatives of solvent (water, H₂O) and protein binding sites (acetate, CH₃COO^-), highlighting the importance of acc

SUBMITTER: Wait EE 

PROVIDER: S-EPMC12172240 | biostudies-literature | 2025 Feb

REPOSITORIES: biostudies-literature