A Comparison of Bonded and Nonbonded Zinc(II) Force Fields with NMR Data
 

A Comparison of Bonded and Nonbonded Zinc(II) Force Fields with NMR Data

Classical molecular dynamics (MD) simulations are widely used to inspect the behavior of zinc(II)-proteins at the atomic level, hence the need to properly model the zinc(II) ion and the interaction with its ligands. Different approaches have been developed to represent zinc(II) sites, with the bonded and nonbonded models being the most used. In the present work, we tested the well-known zinc AMBER force field (ZAFF) and a recently developed nonbonded force field (NBFF) to assess how accurately...

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