Molecular mechanisms of crystal nucleation and growth at ferritin/oxide Interfaces : a theoretical investigation

Abstract

The biomimetic production of micro- and nanostructures from magnetic materials is a suitable way to replace conventional methods with an environmentally friendly and sustainable solution. Biomineralization is nature's way of synthesizing inorganic materials through living organisms. One of the best-known representatives is the protein ferritin, which is found in many organisms and serves as an iron store. Ferritin consists of a total of 24 subunits, which are arranged in the form of a hollow sphere in which iron is biomineralized in the form of iron oxide hydroxide. These subunits were used in this theoretical work and supporting experiments to allow magnetic layers of iron oxide hydroxide to grow without spatial limitations. In this work the different substrate/protein/mineral interfaces, the crystal growth process as well as structure and composition of the resulting mineral phase are analyzed by classical Molecular Dynamic (MD) simulations and quantum mechanical (QM) modelling.