古细菌水通道蛋白AqpM四聚体在脂质双分子层的分子动力学模拟

Molecular dynamic simulation of a tetramer of the archaeal aquaporin AqpM in a lipid bilayer

目的通过古细菌水通道蛋白AqpM的分子动力学模拟,为其结构及功能研究奠定基础。方法将AqpM四聚体嵌入在二硬脂酰基磷脂酰乙醇胺(POPE)脂质双分子层,并加入水模型(TIP3P),使之模拟水通道蛋白与脂质和水分子在真实环境中的相互作用。结果模拟过程中RMSD值在最后2.35ns的变化较小,表明蛋白和脂质达到最终结构的平衡。结论成功进行了AqpM脂质平衡系统的分子动力学模拟,并对AqpM通道的结构作了进一步研究,这对了解水通道蛋白结构及其功能具有重要意义。

Objective To ascertain the structure and function of AqpM through a molecular dynamics（MD）simulation. Methods A tetramer of AqpM was embedded in a POPE lipid bilayer,and a water model（TIP3P）was added to simulate interaction among the water channel protein,the lipid,and water molecules in a real environment. ResultsThe change in the RMSD in the final 2.35 ns of the simulation was relatively small,indicating that the protein and lipid reached a final structural balance. Conclusion An MD simulation of balancing of AqpM in a lipid bilayer has been successfully performed,and the structure of the AqpM channel has been studied further.These findings will greatly help to understand the structure and function of this aquaporin.