[14p-P18-1~19] 12.6 Nanobiotechnology

[14p-P18-9] Fragment Molecular orbital (FMO) calculation of peptoids ver.2

〇Shutaro Kawada¹, Yuji Mochizuki^1,2, Mayu Hakamada¹, Takatoshi Fujita³, Takeo Hoshi⁴ (1.Rikkyo Univ, 2.Univ Tokyo, 3.Kyoto Univ, 4.Tottori Univ)

Keywords:Peptoid, Fragment molecular orbital, Self-assembling

Peptoids are of peptide analogs, whose side chains exist on the nitrogen atom rather than on the α-carbons. This nature of peptoids prevents the formations of hydrogen bond networks. Therefore, sheet structures are preferred, and the flexibility to design highly organized nanostructured materials are maintained by setting optimal side chains. In the previous poster presentation (2016, Spring), we showed the first studies of peptoids, based on the fragment molecular orbital (FMO) calculations. As a successive work, we will present a couple of new FMO studies. One concerns the exciton coupling dynamics in designed peptoids with self-assembling characters. Another is focused on macrocyclic structures enclosing divalent metal ions.