In this review, we present a summary of computer simulation studies on solute diffusion in gels carried out in the last three decades. Special attention is paid to coarse-grained simulations in which the role of steric and electrostatic interactions on the particle diffusion can be evaluated. In addition, other important characteristics of particle diffusion in gels, such as the stiffness of the gel structure and hydrodynamic interactions, can be taken into account through coarse-grained simulations. Emphasis is placed on how simulation results help to test phenomenological models and to improve the interpretation interof experimental results. Finally, coarse-grained simulations have also been employed to study the diffusion controlled release of drugs from gels. We believe that scientific advances in this line will be useful to better understand the mechanisms that control the diffusive transport of molecules in a wide variety of biological systems.

在这篇综述中，我们总结了过去三年中进行的凝胶中溶质扩散的计算机模拟研究。特别注意粗粒度模拟，其中可以评估空间和静电相互作用对粒子扩散的作用。此外，凝胶中粒子扩散的其他重要特性，例如凝胶结构的刚度和流体动力学相互作用，可以通过粗粒度模拟来考虑。重点放在模拟结果如何帮助测试现象学模型和改进对实验结果的解释上。最后，粗粒度模拟也被用于研究药物从凝胶中的扩散控制释放。