Artificial Intelligence Resolves Kinetic Pathways of Magnesium Binding to RNA.

ABSTRACT: Magnesium is an indispensable cofactor in countless vital processes. In order to understand its functional role, the characterization of the binding pathways to biomolecules such as RNA is crucial. Despite the importance, a molecular description is still lacking since the transition from the water-mediated outer-sphere to the direct inner-sphere coordination is on the millisecond time scale and therefore out of reach for conventional simulation techniques. To fill this gap, we use transition path sampling to resolve the binding pathways and to elucidate the role of the solvent in the binding process. The results reveal that the molecular void provoked by the leaving phosphate oxygen of the RNA is immediately filled by an entering water molecule. In addition, water molecules from the first

SUBMITTER: Neumann J 

PROVIDER: S-EPMC8830046 | biostudies-literature | 2022 Feb

REPOSITORIES: biostudies-literature