Phys. Chem. Chem. Phys.
 2024
DOI: 10.1039/d4cp03129f
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Cryptate binding energies towards high throughput chelator design: metadynamics ensembles with cluster–continuum solvation

Sean M. Nations,
Lauren C. Burrows,
Scott E. Crawford
et al.

Abstract: 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....

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