Sean Nations

Aug 7, 2024 | pubs.rsc.org | Sean Nations |Lauren Burrows |Scott Crawford |Wissam A. Saidi

Cryptate Binding Energies Towards High Throughput Chelator Design: Metadynamics Ensembles with Cluster-Continuum Solvation A tiered forcefield/semiempirical/meta-GGA pipeline together with a thermodynamic scheme designed with error cancellation in mind was developed to calculate binding energies of [2.2.2] cryptate complexes of mono- and divalent cations.