Development of AMOEBA Polarizable Force Field for Rare-Earth La³⁺ Interaction with Bioinspired Ligands.

ABSTRACT: Rare-earth metals (REMs) are crucial for many important industries, such as power generation and storage, in addition to cancer treatment and medical imaging. One promising new REM refinement approach involves mimicking the highly selective and efficient binding of REMs observed in relatively recently discovered proteins. However, realizing any such bioinspired approach requires an understanding of the biological recognition mechanisms. Here, we developed a new classical polarizable force field based on the AMOEBA framework for modeling a lanthanum ion (La³⁺) interacting with water, acetate, and acetamide, which have been found to coordinate the ion in proteins. The parameters were derived by comparing to high-level ab initio quantum mechanical (QM) calculations that incl

SUBMITTER: Wait EE 

PROVIDER: S-EPMC9957963 | biostudies-literature | 2023 Feb

REPOSITORIES: biostudies-literature