[16a-P2-1~18] 12.6 Nanobiotechnology

[16a-P2-7] Fragment molecular orbital (FMO) calculations of peptoids - Ver.3

〇Shutaro Kawada¹, Yuji Mochizuki^1,2, Mayu Hakamata¹, Takatoshi Fujita³, Takeo Hoshi⁴ (1.Rikkyo Univ, 2.Univ Tokyo, 3.Inst. Mol. Sci., 4.Tottori Univ)

Keywords:Peptoid, Fragment molecular orbital, Exciton dynamics

Peptoids are a variety of peptide analogs, whose side chains are placed at the nitrogen atoms. Therefore peptoids are attracting attention as a functional material with flexible designs. In the previous poster presentations (2016, Spring and 2016, Autumn), we showed the theoretical studies of peptoids, based on the fragment molecular orbital (FMO) method. In this time, we will present the exciton coupling dynamics in self-assembled peptoids by using the techniques of statistical analysis and estimation of aromatics. Additionally, we will discuss macrocyclic structures which contain the benzene rings in the main chains and enclose several metal ions. These studies focus on the pi-electron functionality of designed peptoids.