Zhang Minquan, Gong Mingcheng, Wang Jin, Chen Zhenhua, Zhou Liangliang
Jiangxi Provincial Key Laboratory of Drug Design and Evaluation, School of Pharmacy, Jiangxi Science and Technology Normal University, Nanchang 330013, P. R. China.
Sheng Wu Yi Xue Gong Cheng Xue Za Zhi. 2023 Aug 25;40(4):799-804. doi: 10.7507/1001-5515.202303008.
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.
作为传统的计算机模拟技术之一，分子模拟能够直观地展示和量化分子结构，并从微观分子层面解释实验现象。当模拟系统规模增大时，计算量也会增加，这将给模拟系统带来巨大负担。粗粒度分子动力学是一种介观分子模拟方法，它可以简化分子结构并提高计算效率，因此在模拟药物载体材料等大分子系统时经常被使用。在本文中，我们综述了利用粗粒度分子动力学模拟药物载体的最新研究成果，以期为未来的药物制剂研究提供参考，并加速药物研究进入精准药物设计时代。
