ABSTRACT
Computer simulation is becoming increasingly accepted to better explain experimental observations by providing a framework of the relationship between biomaterials and the biological environment underlying interaction mechanisms. The predictions have also been achieved via computer simulation in some studies which are difficult or impossible to perform using the current experimental approaches. This chapter presents a simulation and its applications in the field of the biomaterials system, followed by an overview of the basic concepts and ideas underlying the modeling and simulation approach. From the perspective of quantum mechanics, modeling is possible for small and isolated molecules through the first-principles calculation. The most salient demand for the mechanism of biomaterial simulation at the atomistic scale is for large-scale calculations with thousands of atoms using molecular dynamics which depends on the selection of atomic potential function. Moreover, the Monte Carlo method is adopted to study the properties of an elastic solid modeled at the mesoscopic scale, and the response of materials under the action of multifield is investigated using the finite element method at the macro level. To restrict the discussion scope to some extent, we primarily focus on the process of protein and polypeptide forming a biomolecular functional ring on the surface of different biomaterials, and the formation mechanism and influencing factors are analyzed and discussed from various aspects. We start with a discussion of how atomic-level simulations can be used to study biomaterials and then focus on structure and properties. With the development of computing technology and modeling methods, computer simulation will become a more essential part of biomaterial research.
