As one of the traditional computer simulation techniques, molecular simulation can intuitively display and quantify molecular structure and explain experimental phenomena from the microscopic molecular level. When the simulation system increases, the amount of calculation will also increase, which will cause a great burden on the simulation system. Coarse-grained molecular dynamics is a method of mesoscopic molecular simulation, which can simplify the molecular structure and improve computational efficiency, as a result, coarse-grained molecular dynamics is often used when simulating macromolecular systems such as drug carrier materials. In this article, we reviewed the recent research results of using coarse-grained molecular dynamics to simulate drug carriers, in order to provide a reference for future pharmaceutical preparation research and accelerate the entry of drug research into the era of precision drug design.
分子模拟作为传统计算机模拟经典技术之一，可以直观地展示和量化分子结构，从微观分子水平解释实验现象。而当模拟体系增大时，计算量也会增加，对模拟系统造成很大的负担。粗粒化分子动力学属于介观尺度分子模拟的一种方法，能够简化分子结构，提高计算效率，所以在模拟药物载体材料等大分子体系时常选用粗粒化分子动力学。本文综述了近年来国内外利用粗粒化分子动力学模拟药物载体的研究成果，为未来药物制剂研究提供参考，以期促使药物研究更快地进入精准药物设计时代。.
Keywords: Coarse-grained molecular dynamics; Drug carrier material; Molecular simulation.