Modeling and Simulation of Biomaterials

Abstract

▪ Abstract Modeling and simulation are becoming increasingly accepted components of materials research. In this review we discuss application of modeling and simulation in the developing field of biomaterials. To restrict the discussion somewhat, we focus primarily on the structure and properties of biomaterials and do not discuss biochemical or biomedical applications. We start with a discussion of how atomistic-level simulation can be used to study molecules and collections of molecules. We then focus on mesoscale simulations of structure and properties, followed by a brief review of continuum-scale approaches. We end with some thoughts on the future of modeling and simulation in biomaterials applications.

Molecular interactions in biomineralized hydroxyapatite amino acid modified nanoclay: In silico design of bone biomaterials

“…Many computational studies have been conducted on several biomaterial systems using ab initio, molecular dynamics and density functional theory [34][35][36][37][38]. Interactions of hydroxyapatite in natural bone with collagen have also been investigated [39][40][41][42][43][44][45][46].…”

Dynamics of C60Molecules in Biological Membranes: Computer Simulation Studies

“…Such simulations have been successfully applied, for example, to enzyme reactions, protein folding, ion channels, and membrane fusion. [24][25][26][27][28][29][30][31] Computer simulation studies for the interaction between carbon nanoparticles and biological materials such as proteins and DNA have also been performed. [32][33][34][35][36][37][38] The inhibition of the HIV-1 protease by fullerenes and their derivatives 32,[36][37] was studied and the binding behavior of carbon nanotubes with nucleic acids 34,38 or amylose 33 was also investigated to improve the solubility of nanotubes.…”

Diffusion of biologically relevant molecules through gel‐like tissue scaffolds

“…Continuum methods have focussed on modeling the macroscale or bulk regions, in which the material properties are usually approximated by simple mathematical forms. A comprehensive review of multiscale modeling and simulation of biomaterials is given by Redondo and LeSar27 that summarises the recent atomistic, mesoscale and continuum scale approaches. A comprehensive review of different computational models of cell spreading and tissue regeneration in porous scaffolds has been published by Sengers et al28…”