Development of a new method for structural modeling of protein-membrane complexes

本文提出了三种可靠的蛋白质-膜复合物结构建模新方法：Voronoi镶嵌蒙特卡罗积分法、表面张力复制交换分子动力学方法和利用广义Born隐式膜模型预测膜蛋白最佳取向的方法。这些方法有助于进行膜蛋白和混合脂质双分子层系统（如脂筏）的可靠分子动力学模拟。

We developed three new methods for reliable structural modeling of protein-membrane complexes: Voronoi tessellation Monte Carlo integration method, Surface-tension replica-exchange molecular dynamics method, and Method to predict the optimal orientation of membrane proteins with Generalized Born implicit membrane model. These methods are useful to perform reliable molecular dynamics simulations of membrane proteins and mixed lipid bilayer systems like lipid rafts.