[22p-P08-1~10] 12.6 Nanobiotechnology

[22p-P08-7] FMO and DPD calculations for peptoid nanosheets - part 1

〇Yuji Mochizuki^1,2, Koji Okuwaki¹, Yusuke Tachino¹, Yurina Sakuma¹, Akiko Tsukamoto¹, Kazuki Akisawa¹, Shun Kitahara¹ (1.Rikkyo Univ., 2.Univ. Tokyo)

Keywords:Peptoid, Fragment molecular orbital calculation, Dissipative particle dynamics simulation

Peptoid is of functional peptide analogue developed by Zuckermann, which has substituents on the nitrogen atom of the peptide bond. Properties of peptoid can be controlled by the type and sequence of substituents. In this study, interaction analyses by the fragment molecular orbital (FMO) calculations and aggregation simulations by the dissipative particle dynamics (DPD) are performed on nanosheet structures of peptoid (Mannige et al., Nature, 526 (2015) 415). It is confirmed that there are stabilizations due to π/π and CH/π dispersion interactions among units. In the poster presentation, we will show the results of DPD simulation as well as FMO based interaction analyses.