[17a-F206-1~12] 12.6 Nanobiotechnology

[17a-F206-7] Development of nano-meso multiscale simulations of based on fragment molecular orbital calculations

Koji Okuwaki¹, Hideo Doi¹, Yutaro Ishikawa¹, 〇Yuji Mochizuki^1,2, Taku Ozawa³, Kenji Yasuoka⁴ (1.Rikkyo Univ., 2.Univer. Tokyo, 3.JSOL, 4.Keio Univ.)

Keywords:Fragment Molecular Orbital (FMO) calculations, Dissipative Particle Dynamics (DPD) calculations, Multiscale Simulations

We have developed a multiscale simulation protocol in combining the fragment molecular orbital (FMO) method (nano-scale) and dissipative particle dynamics (DPD) method (meso-scale) and reported the illustrative applications to model electrolyte membranes as well as lipid membranes. In this presentation, we will present a summary of these researches and address the future directions.