Hybrid protein mineral interfaces are found in a number of biological materials and are of significant interest to researchers in the biomedical fields and in materials science and engineering. The study of protein unfolding both experimentally and using molecular dynamics has been undertaken by researchers to understand both biochemical aspects as well as mechanics of structural proteins. However, most of the research has been conducted on individual protein molecules without considering the influence of adjacent mineral. Inspired by the protein mineral interface of biological nanocomposite nacre, the shiny inner layer of seashells, we have conducted a comprehensive study of the role of mineral proximity on the unfolding of proteins. Our previous work has shown that the nanoscale organic phase sandwiched between the mineral aragonite in nacre has extraordinary mechanical properties. The organic phase consists of proteins and polysaccharides. In the current work, we are using steered molecular dynamics techniques to understand the influence of aragonite on a domain commonly found in structural proteins and nacre proteins. This research required the development of CHARMm force field parameters for aragonite to allow us to conduct the interaction studies. Our paper describes the modeling techniques and the results of the simulations with and without mineral proximity. Our results indicate that the mineral has a very significant influence on the unfolding response of the protein domain. Our paper also describes the influence of the mineral on the unfolding mechanisms and specific regions of the protein domain influenced by the mineral. Our work gives an insight into protein behavior at mineral protein interfaces. The work highlights the importance of understanding and modeling molecular interactions at interfaces for accurately predicting the behavior of biological composites.
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- Mineral Proximity Influences Protein Unfolding: A Molecular Dynamics Study
Dinesh R. Katti
- Springer Netherlands
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