摘要
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。
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.
作者
张民权
龚铭城
王进
陈振华(综述)
周良良(审校)
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)
出处
《生物医学工程学杂志》
EI
CAS
北大核心
2023年第4期799-804,共6页
Journal of Biomedical Engineering
基金
江西省杰出青年基金(20224ACB216019)
江西省自然科学基金青年基金(20202BABL216026)
江西省教育厅科技计划研究项目(GJJ201134)
江西科技师范大学博士启动基金(2019BSQD015)。
关键词
分子模拟
粗粒化分子动力学
药物载体材料
Molecular simulation
Coarse-grained molecular dynamics
Drug carrier material
