[10a-Z12-1~11] 12.6 Nanobiotechnology

[10a-Z12-11] Simulations for lipid bilayers and nano-particles by using FMO-DPD

〇Koji Okuwaki¹, Eiji Shinsho², Ruka Nishida², Karen Ujiie², Yuji Mochizuki^1,3, Kaori Fukuzawa^2,3,4, Etsuo Yonemochi², Hiroki Tanaka⁵, Hidetaka Akita⁵ (1.Rikkyo Univ., 2.Hoshi Univ., 3.Univ. Tokyo, 4.Tohoku Univ., 5.Chiba Univ.)

Keywords:lipid nanoparticles, fragment molecular orbital, molecular simulation

The so-called molecular simulations have attracted considerable attentions, since various atomistic insights could be obtained through them. Recently, we have developed a new approach that combines fragment molecular orbital (FMO) calculation and dissipative particle dynamics (DPD) simulation named as FMO-DPD. Then, realistic applications have been made in the field of nano-biotechnology (e.g., lipid membranes and vesicles as well as small proteins). In this presentation, we report the simulation of lipid nanoparticles which play an important role as carriers of RNA-based therapeutics and detailed analyses of lipid/cholesterol mixtures.