[17a-A202-1~8] 12.6 Nanobiotechnology

△ [17a-A202-8] Application of FMO-based Multiscale Simulations to Nano-bio Systems

〇(D)Koji Okuwaki¹, Hideo Doi¹, Yuji Mochizuki^1,2, Taku Ozawa³, Kenji Yasuoka⁴, Kaori Fukuzawa^2,5 (1.Rikkyo Univ., 2.Univ. Tokyo, 3.JSOL Co., 4.Keio Univ., 5.Hoshi Univ.)

Keywords:Fragment Molecular Orbital Method, Multiscale Simulation, Lipid Membranes

Recently, research and development for functional materials using biomolecules controlled at the nanoscale has been actively conducted. In order to predict the structure of these materials, we have been developing a combination scheme of fragment molecular orbital (FMO) calculations and dissipative particle dynamics (DPD) simulations. In this presentation, we will report the development of automatic parameter determination tool and DPD simulation of liposome formation for drug delivery system (DDS). Furthermore, formation of secondary structure of protein by using newly developed DPD code will be presented.