Computational and Theoretical Materiomics: Properties of Biological and de novo Bioinspired Materials

Computational and theoretical efforts towards a quantitative understanding of biological as well as synthetic bioinspired and biomimetic materials (e.g., DNA, proteins, mineralized structures as well as soft tissues), their assembly, properties, and interaction with their environment has evolved into an active area of research at the interface of physical sciences and biology. The use of theoretical and computational multi-scale approaches enables critical progress in linking the chemical or molecular, and mesoscopic structures of these materials to macroscopic properties, across disparate scales, an effort defined as computational materiomics. Such studies are crucial in understanding the impact of genetic mutations, structural flaws and defects, hierarchical structures, solvent or pH changes, and other chemical stimuli on the properties of materials. In the study of these materials, the integrated use of a suite of computational and theoretical approaches is vital to cover all relevant material properties and scales, and includes first principles calculations, atomistic and molecular modeling, "coarse-grained" multi-scale approaches as well as continuum theory based methods. The objective of this review article is to summarize recent progress made in this field of research and to highlight opportunities of computational and theoretical efforts to contribute to nanomedicine, nanoscience and nanotechnology. Properties of interest broadly include mechanical, biological/bioactive, optical, thermal, as well as electronic properties. To illustrate applications of materiomics, we highlight a case study of material performance of alpha-helical protein filaments, and discuss opportunities associated with combining disparate material properties in de novo bioinspired nanomaterials.