[7p-A503-1~17] 12.6 Nanobiotechnology

[7p-A503-13] Development of FMO-DPD multiscale simulations and application to lipid vesicles

Kouji Okuwaki¹, Hideo Doi¹, 〇Yuji Mochizuki^1,2, Eiji Shinsho³, Kaori Fukuzawa^2,3, Etsuo Yonemochi³, Taku Ozawa⁴, Kenji Yasuoka⁵ (1.Rikkyo Univ., 2.Univ. Tokyo, 3.Hoshi Univ., 4.JSOL Co., 5.Keio Univ.)

Keywords:Vesicle Formation, Fragment Molecular Orbital Method, Dissipative Particle Dynamics

We have been developing a combination scheme of fragment molecular orbital (FMO) calculations and dissipative particle dynamics (DPD) simulations. The FMO-DPD scheme has been applied to the systems of nafion - water, lipid - water and so on. In this presentation, we will report the developments of a complete workflow system of effective parameter determination and of a new DPD code. Furthermore, the results of DPD simulations of lipid vesicle formation will be presented.