[9p-W242-1~14] 12.6 Nanobiotechnology

[9p-W242-1] [Young Scientist Presentation Award Speech] Development of Non-empirical Coarse-grained Simulations for Lipid Bilayers and Proteins

〇Koji Okuwaki¹, Eiji Shinsho², Hideo Doi³, Yuji Mochizuki^1,4, Kaori Fukuzawa^2,4, Etsuo Yonemochi² (1.Rikkyo Univ., 2.Hoshi Univ., 3.CD-FMat, 4.Univ. Tokyo)

Keywords:peptide, drug delivery system, molecular simulation

In the field of nano-biotechnology, molecular simulations have attracted considerable attentions, because various atomistic insights could be obtained through them. Unfortunately, most of such calculations have been based on sets of empirically derived parameters describing effective interactions, and thus both applicability and reliability might be limited in several cases. We have been developing a systematic approach to evaluate the interaction parameters for dissipative particle dynamics (DPD) simulations in non-empirical fashion through the fragment molecular orbital (FMO) calculations. In this presentation, we will show demonstrative FMO-DPD results of mixed lipids used in drug delivery system (DDS) and bilayers including cholesterol and peptides.