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

Autor(es)

Montazerian, Maziar ^[1] ; Zanotto, Edgar D. ^[1] ; Mauro, John C. ^[2]

Afiliação do(s) autor(es)

^[1] Fed Univ Sao Carlos UFSCar, Dept Mat Engn DEMa, Ctr Res Technol & Educ Vitreous Mat CeRTEV, Sao Carlos, SP - Brazil

^[2] Penn State Univ, Dept Mat Sci & Engn, University Pk, PA 16802 - USA

• Tipo de documento: Artigo de Revisão
• Fonte: INTERNATIONAL MATERIALS REVIEWS; v. 65, n. 5 DEC 2019.
• Citações Web of Science: 4

Resumo

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. (AU)

• Processo FAPESP: 15/13314-9 - Desenvolvimento e caracterização de vitrocerâmicos bioativos e tenazes
• Beneficiário: Maziar Montazerian
• Modalidade de apoio: Bolsas no Brasil - Pós-Doutorado
• Processo FAPESP: 13/07793-6 - CEPIV - Centro de Ensino, Pesquisa e Inovação em Vidros
• Beneficiário: Edgar Dutra Zanotto
• Modalidade de apoio: Auxílio à Pesquisa - Centros de Pesquisa, Inovação e Difusão - CEPIDs