计算机科学
分子动力学
模型验证
纳米技术
生化工程
材料科学
化学
数据科学
工程类
计算化学
作者
Maziar Montazerian,Edgar D. Zanotto,John C. Mauro
标识
DOI:10.1080/09506608.2019.1694779
摘要
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.
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