小分子与生物膜相互作用的分子模拟研究进展

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中图分类号：Q73 文献标识号：A 文章编号：2095-2945（2025）34-0001-04

Abstract：Biofilmsareimportantstructural foundationsofcells，andtheirstructural structureandselectivepermeability characteristicsplayakeyroleinmaintainingcellhomeostasisandregulatingmaterialtransport.Theinteractionbetweensmal moleculesandbiomembraneisnotonlyrelatedtothefunctionalrealizationofendogenousmoleculesinphysiologicalprocesses， butalsodirectlyafectsthepharmacokineticbehaviorofexogenousmedications.Inrecentyears，MolecularDynamics（MD）simulationtechnologyhasmadesignificantprogressinrevealingthemechanismofinteractionbetweensmallmoleculesandbiomembrane.Basedonthestructuralcharacteristicsofbiomembrane，thispaperintroducesclasicalmoleculardynamicsmethodsand theirexpansionstrategies.Subsequentlytypicalresearchapplicationsoftheinteractionbetweensmallmoleculesandmembanes areanalyzedbasedoncasestudies.Finally，thecurrentchallngesarediscussedtoprovidetheoreticalsupportforadeeperunderstandingof theinteractionmechanismbetweensmallmoleculesand biomembraneandthedesignofnewmedications.

Keywords：small molecule; biomembrane; molecular dynamics simulation; multi-scale simulation; protein

生物膜作为维持细胞稳态与调控物质交换的核心结构，其高度有序而复杂的脂质与蛋白质环境决定了小分子在体内的吸收、分布及药效实现过程。（剩余8484字）