[19a-E203-1~12] 12.6 Nanobiotechnology

[19a-E203-8] Simulation of Lipid Membrane, Cholesterol, and Peptides using FMO-DPD Method

〇Koji Okuwaki¹, Eiji Shinsho¹, Ruka Nishida¹, Yutaro Tsuchiya², Hideo Doi³, Yuji Mochizuki^2,4, Kaori Fukuzawa^1,4, Etsuo Yonemochi¹ (1.Hoshi Univ., 2.Rikkyo Univ., 3.CD-FMat, 4.Univ. Tokyo)

Keywords:lipid bilayer, FMO-DPD, Molecular simulation

In the field of nano-biotechnology, molecular simulations have attracted considerable attentions, since various atomistic insights could be obtained through them. Unfortunately, most of such calculations have been based on sets of empirically derived parameters describing effective interactions, and thus both applicability and reliability might be limited in several cases. Therefore, we have developed a new approach that combines fragment molecular orbital (FMO) calculation and dissipative particle dynamics (DPD) simulation, and have carried out highly accurate simulations for lipid membranes. In this presentation, FMO-DPD simulation results of mixed lipids used in drug delivery system (DDS) and bilayers including cholesterol or peptides are presented.