The application of computer simulation in biomedical hydrogels research: A review

Hydrogels, which are intricate reticulated structures formed by the interaction of polymer chains dispersed in an aqueous solution, have a wide range of biomedicine applications, such as drug delivery and tissue engineering. With the continuous expansion of applications, functionalized hydrogels with better performance are needed. A comprehensive understanding of the correlation between their network structure and properties is essential for the effective use of hydrogels. However, experimental results are not always fully explained experimentally or theoretically, whereas computer simulations can be exploited. Computer simulations are effective ways to provide molecular structure, dynamics, and other relevant information across temporal and spatial scales by integrating computer technology and physical principles, contributing to a better understanding of hydrogel design, properties, and mechanisms. This review mainly describes the application scenarios of computer simulation technology to assist the in-depth study of hydrogels in biomedical fields and aims to show the current frontier of computer simulation research on hydrogels. It is hoped that this review will facilitate the wider application of computer simulation in hydrogel research.