Structural Analysis of Metal-Binding Peptides Using Molecular Dynamics

Proteins that specifically bind metals have been the target of the research for developing new organic-inorganic hybrid materials. Some amino acid sequences that bind metal have been reported, and the structures of proteins and peptides are considered responsible for binding to metal. The purpose of this study is to identify molecular structures responsible for binding metals. We performed molecular dynamics simulations and structural analyses of metal-binding peptides. The most frequently appearing structure of each peptide was identified. Combined with the previous experimental results, peptides with a stable, specific bent structure were suggested to have strong binding abilities. Peptides with a different bent structure have been suggested to be responsible for weak binding ability.