Localization of Zn²⁺ ions affects the structural folding and mechanics of Nereis virens Nvjp-1.

ABSTRACT: Several biological organisms utilize metal-coordination bonds to produce remarkable materials, such as the jaw of the marine worm Nereis virens, where metal-coordination bonds yield remarkable hardness without mineralization. Though the structure of a major component of the jaw, the Nvjp-1 protein, has recently been resolved, a detailed nanostructural understanding of the role of metal ions on the structural and mechanical properties of the protein is missing, especially with respect to the localization of metal ions. In this work, atomistic replica exchange molecular dynamics with explicit water and Zn²⁺ ions and steered molecular dynamics simulations were used to explore how the initial localization of the Zn²⁺ ions impacts the structural folding and mechanic

SUBMITTER: Khare E 

PROVIDER: S-EPMC10230509 | biostudies-literature | 2023 May

REPOSITORIES: biostudies-literature