【摘要】 生物膜作为细胞的重要结构基础，其组成结构与选择性通透特性在维持细胞稳态与调控物质运输中发挥关键作用。小分子与生物膜的相互作用不仅关系到生理过程中内源性分子的功能实现，也直接影响外源性药物的药代动力学行为。近年来，分子动力学（Molecular Dynamics,MD）模拟技术在揭示小分子与生物膜之间的作用机制方面取得显著进展。该文从生物膜结构特性出发，介绍经典分子动力学方法及其拓展策略。随后，结合案例分析小分子与膜相互作用的典型研究应用。最后，讨论当前面临的挑战，为深入理解小分子与生物膜相互作用机制及新型药物设计提供理论支撑。更多还原

【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) simulation technology has made significant progress in revealing the mechanism of interaction between small molecules and biomembrane. 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 understanding of the interaction mechanism between small molecules and biomembrane and the design of new medications.更多还原