Zn protein simulation

Zinc can affect the structures and functions of many biomolecules that are related to human diseases, such as zinc finger protein, amyloid-beta peptide and voltage-gated proton channel Hv1. In order to better elucidate the interaction between zinc and a protein during the molecular dynamics simulation, induced polarization and charge transfer induced by zinc have been added to the classic force field. In particular, the zn-induced dipoles are divided into three distinct scales according to the distances between residues and zinc.