Dai Xinyue, Chen Yu
Materdicine Lab, School of Life Sciences, Shanghai University, Shanghai, 200444, P. R. China.
School of Medicine, Shanghai University, Shanghai, 200444, P. R. China.
Adv Mater. 2023 Feb;35(7):e2204798. doi: 10.1002/adma.202204798. Epub 2022 Dec 29.
With the flourishing development of material simulation methods (quantum chemistry methods, molecular dynamics, Monte Carlo, phase field, etc.), extensive adoption of computing technologies (high-throughput, artificial intelligence, machine learning, etc.), and the invention of high-performance computing equipment, computational simulation tools have sparked the fundamental mechanism-level explorations to predict the diverse physicochemical properties and biological effects of biomaterials and investigate their enormous application potential for disease prevention, diagnostics, and therapeutics. Herein, the term "computational biomaterials" is proposed and the computational methods currently used to explore the inherent properties of biomaterials, such as optical, magnetic, electronic, and acoustic properties, and the elucidation of corresponding biological behaviors/effects in the biomedical field are summarized/discussed. The theoretical calculation of the physiochemical properties/biological performance of biomaterials applied in disease diagnosis, drug delivery, disease therapeutics, and specific paradigms such as biomimetic biomaterials is discussed. Additionally, the biosafety evaluation applications of theoretical simulations of biomaterials are presented. Finally, the challenges and future prospects of such computational simulations for biomaterials development are clarified. It is anticipated that these simulations would offer various methodologies for facilitating the development and future clinical translations/utilization of versatile biomaterials.
随着材料模拟方法（量子化学方法、分子动力学、蒙特卡洛、相场等）的蓬勃发展、计算技术（高通量、人工智能、机器学习等）的广泛应用以及高性能计算设备的发明，计算模拟工具引发了对生物材料多种物理化学性质和生物学效应的预测以及对其在疾病预防、诊断和治疗方面巨大应用潜力的探索的基础机制层面的研究。在此，提出了“计算生物材料”这一术语，并总结/讨论了目前用于探索生物材料固有性质（如光学、磁性、电子和声学性质）以及阐明生物医学领域相应生物学行为/效应的计算方法。讨论了应用于疾病诊断、药物递送、疾病治疗以及仿生生物材料等特定范例的生物材料的物理化学性质/生物学性能的理论计算。此外，还介绍了生物材料理论模拟的生物安全性评估应用。最后，阐明了此类生物材料开发计算模拟面临的挑战和未来前景。预计这些模拟将为促进多功能生物材料的开发以及未来的临床转化/应用提供各种方法。
