Molecular Dynamics (MD) simulations of bioactive glasses and glass-ceramics

Future research is envisaged in which the compositional and microstructural design, synthesis, characterization, and application of biomaterials can be significantly accelerated by theoretical and computational modeling. In the last 25 years, more than 6000 articles and 100 review papers have highlighted the importance of discovering bioactive glasses (BGs) on biomaterials research and development pathways. We applaud these accurate portrayals of the early days after discovering Bioglass® by Larry Hench in 1969, the chronology, numerous advances, and future challenges. However, as the literature became very rich in this topic, very few works have addressed model-driven approaches to design new BGs or efficiently predict their properties. This task should be accelerated as a key part of the macro endeavor to decode the "glass genome. " This chapter reviews seminal publications that have applied molecular dynamics (MD) simulations-the only vastly studied computational modeling of BGs-for understanding BGs and glass-ceramics. We believe with the growing acquired knowledge on the properties of glasses, experimental data, force field development, and computational power, the prospects for MD simulations of complex problems and predicting the surface interactions and biological responses are possible in the future.