Mineralization modifiers

Some of the main components of biominerals besides the mineral itself are macromolecules, which appear to be the key for understanding their structural variety. Macromolecules isolated from calcium carbonate biominerals typically contain parts rich in aspartic acid. The influence of this amino acid on mineral formation can be explained with the ability to bind to metal ions with the negatively charged carboxylate group in the side chain.

Simulations of such mineralization modifiers suffer from slow sampling due to high energetic barriers caused by strong ion bridges. Even with the application of enhanced sampling techniques like Hamiltonian replica exchange and Metadynamics sampling to convergence remains a challenge. To tackle these sampling problems, the application of machine learning techniques is evaluated.