抗菌肽与细胞膜相互作用机制的分子动力学模拟研究

摘要

Antimicrobial peptides have been widely concerned as potential antibiotics because of their natu-ral anti-microbial property and less toxic to host.As an effective tool,molecular dynamics simulation was used to study the mechanism of anti-microbial activity and the interaction between antimicrobial pep-tides and membrane.In this manuscript,the molecular dynamics simulations on the interaction mecha-nism of antimicrobial peptides and membrane have been reviewed.These simulations used all-atom mod-el or coarse-grained model.The contents include how to select the appropriate force field and build bacte-ria membrane model,the results about peptide- membrane interactions.This work is beneficial to under-stand the antimicrobial activity of antibacterial peptides and design new drugs.%抗菌肽由于其具有天然抗菌特性，且对生物体毒副作用小，有望作为新一代抗菌药物而得到了广泛的关注。作为研究生物大分子的有效工具，分子动力学模拟技术被用来研究抗菌肽的抗菌机制及与细菌膜的相互作用。回顾近年来抗菌肽与膜相互作用分子动力学模拟研究，理清利用全原子模型和粗粒化模型模拟抗菌肽与细菌膜作用情况，包括模拟力场的选择、细菌膜模型的建立，以及利用模拟得到肽/膜作用信息等，对了解抗菌肽的抗菌活性及新药设计提供帮助。