[22p-A106-1~15] 12.6 Nanobiotechnology

[22p-A106-6] FMO and DPD calculations for peptoid nanosheets - part 3

〇Yusuke Tachino¹, Hideo Doi¹, Koji Okuwaki¹, Yuji Mochizuki^1,2 (1.Rikkyo Univ., 2.Univ. Tokyo)

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

In this study, we observed aggregation from random arrangement of peptoids using dissipative particle dynamics (DPD) simulations. Peptoid segments were observed to aggregate into rods with each other. Additionally, adsorption of Ca(II) ions onto peptoid nanosheets with 28 unit lengths was simulated by DPD as well. Then, 4-hydrated Ca ions were found to adsorb on the negatively charged segments of peptoid nanosheets.