Model-driven design of bioactive glasses: from molecular dynamics through machine learning

ABSTRACT

Research in bioactive glasses (BGs) has traditionally been performed through trial-and-error experimentation. However, several modelling techniques will accelerate the discovery of new BGs as part of the ongoing endeavour to ‘decode the glass genome.’ Here, we critically review recent publications applying molecular dynamics simulations, machine learning approaches, and other modelling techniques for understanding BGs. We argue that modelling should be utilised more frequently in the design of BGs to achieve properties such as high bioactivity, high fracture strength and toughness, low density, and controlled morphology. Another challenge is modelling the biological response to biomaterials, such as their ability to foster protein adsorption, cell adhesion, cell proliferation, osteogenesis, angiogenesis, and bactericidal effects. The development of databases integrated with robust computational tools will be indispensable to these efforts. Future challenges are thus envisaged in which the compositional design, synthesis, characterisation, and application of BGs can be greatly accelerated by computational modelling.

KEYWORDS:

• Bioactive glass
• biomaterials
• modelling
• simulation

Disclosure statement

No potential conflict of interest was reported by the authors.

ORCID

Maziar Montazerian http://orcid.org/0000-0002-1409-9182

Edgar D. Zanotto http://orcid.org/0000-0003-4931-4505

John C. Mauro http://orcid.org/0000-0002-4319-3530

Additional information

Funding

The authors are grateful to the São Paulo Research Foundation [FAPESP; 2013/07793-6] – CEPID/CeRTEV – for financial support of this work and the post-doctoral fellowship granted to Maziar Montazerian [# 2015/13314-9].