Computer simulation has emerged as a powerful tool to investigate and design materials without ever making them. Predicting the properties and behavior of materials by computer simulation from the bottom-up perspective has long been a vision of computational materials scientists and, as computational power increases, modeling and simulation tools are becoming crucial to the investigation of material systems. The key to achieving this goal is using hierarchies of paradigms that seamlessly connect quantum mechanics to macroscopic systems. Particular progress has been made in relating molecular-scale chemistry to mesoscopic and macroscopic material properties essential to define the
. This chapter reviews large-scale atomistic and coarse-grain modeling methods commonly implemented to investigate the properties and behavior of natural and biological materials with nanostructured hierarchies. We present basic concepts of hierarchical multiscale modeling capable of providing a bottom-up description of chemically complex materials and some example applications related to the study of collagen material at different hierarchical levels.
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