Research progress of coarse-grained molecular dynamics in drug carrier materials.
10.7507/1001-5515.202303008
- Author:
Minquan ZHANG
1
;
Mingcheng GONG
1
;
Jin WANG
1
;
Zhenhua CHEN
1
;
Liangliang ZHOU
1
Author Information
1. Jiangxi Provincial Key Laboratory of Drug Design and Evaluation, School of Pharmacy, Jiangxi Science and Technology Normal University, Nanchang 330013, P. R. China.
- Publication Type:Journal Article
- Keywords:
Coarse-grained molecular dynamics;
Drug carrier material;
Molecular simulation
- MeSH:
Molecular Dynamics Simulation;
Drug Carriers
- From:
Journal of Biomedical Engineering
2023;40(4):799-804
- CountryChina
- Language:Chinese
-
Abstract:
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.
