科技创新与应用2025，Vol.15Issue(34)：1-4,4.DOI:10.19981/j.CN23-1581/G3.2025.34.001
小分子与生物膜相互作用的分子模拟研究进展
摘要
Abstract
Biofilms are important structural foundations of cells,and their structural structure and selective permeability characteristics play a key role in maintaining cell homeostasis and regulating material transport.The interaction between small molecules and biomembrane is not only related to the functional realization of endogenous molecules in physiological processes,but also directly affects the pharmacokinetic behavior of exogenous medications.In recent years,Molecular Dynamics(MD)simu-lation technology has made significant progress in revealing the mechanism of interaction between small molecules and biomem-brane.Based on the structural characteristics of biomembrane,this paper introduces classical molecular dynamics methods and their expansion strategies.Subsequently,typical research applications of the interaction between small molecules and membranes are analyzed based on case studies.Finally,the current challenges are discussed to provide theoretical support for a deeper un-derstanding of the interaction mechanism between small molecules and biomembrane and the design of new medications.关键词
小分子/生物膜/分子动力学模拟/多尺度模拟/蛋白质Key words
small molecule/biomembrane/molecular dynamics simulation/multi-scale simulation/protein分类
生物科学引用本文复制引用
陈燃,王智彪,陈杭..小分子与生物膜相互作用的分子模拟研究进展[J].科技创新与应用,2025,15(34):1-4,4.基金项目
重庆市英才计划(cstc2021ycjh-bgzxm0021) （cstc2021ycjh-bgzxm0021）
