[20p-P11-1~25] 12.6 Nanobiotechnology

[20p-P11-13] Fragment molecular orbital (FMO) calculations of peptoids

〇Shutaro Kawada¹, Masataka Sakaguchi¹, Ibuki Yonekura¹, Koji Okuwaki¹, Yuji Mochizuki^1,2, Kaoru Fukuzawa^2,3 (1.Rikkyo Univ., 2.Univ. Tokyo, 3.Nihon Univ.)

Keywords:fragment molecular orbital,peptoid,nano sheet

Peptoids are a class of peptide-mimetics, where side chains exist not on the alpha-carbon atoms but on the nitrogen atoms at the peptide bonds. Therefore peptoid oligomers attract recent attention as designed materials by setting proper side chains. In this poster presentation, we show the interaction analyses of an octa-peptoid containing water molecule at the cage center, in the forms of both monomer and molecular crystal. We also discuss the dependency of fragmentation positions. Furthermore, the results of excitation energies are shown as well.