[12a-A407-1~11] 12.6 Nanobiotechnology

[12a-A407-11] Simulation of Lipid Membrane, Cholesterol, and Proteins using FMO-DPD Method

〇Koji Okuwaki¹, Eiji Shinsho², Ruka Nishida², Koichiro Kato³, Yutaro Tsuchiya¹, Hideo Doi⁴, Yuji Mochizuki^1,5, Kaori Fukuzawa^2,5, Etsuo Yonemochi² (1.Rikkyo Univ., 2.Hoshi Univ., 3.MHIR, 4.CD-FMat, 5.Univ. Tokyo)

Keywords:lipid bilayer, 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 progress of FMO-DPD related workflow systems for such as the reverse mapping and also the demonstrative studies on several composite systems of several lipid molecules including cholesterol and cell-penetrating peptides.