CHARMM-GUI Membrane Builder for Mixed Bilayers and Its Application to Yeast Membranes

Abstract

Most biological membranes are composed of many different kinds of lipid, and can be characterized by the composition of the lipids. Although more and more researchers have shown their interests in molecular dynamics simulation of lipid bilayer or protein-membrane complex system, the setup of such system remains quite challenging for even relatively experienced researchers. In the previous work [1], we have shown that the setup of molecular dynamics simulation for protein-membrane complex can be dramatically simplified by automating the process and providing intuitive and straightforward user interface. In this work, we have further elaborated the process to include 25 different kinds of lipid, which makes it possible to build more biologically relevant lipid bilayers, and we also added the facility to make a lipid bilayer system alone. The efficacy of the web interface at the CHARMM-GUI website [2] has been tested by building and simulating lipid bilayer systems that resemble yeast membrane, which is composed of cholesterol, DPPC, DOPC, POPE, POPA, and POPS. In this work, we will present the usages of the mixed bilayer generation in Membrane Builder and the simulation results of the yeast membrane systems.