The 83rd JSAP Autumn Meeting 2022

Presentation information

Oral presentation

12 Organic Molecules and Bioelectronics » 12.6 Nanobiotechnology

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

Thu. Sep 22, 2022 1:00 PM - 5:45 PM A106 (A106)

Koji Sumitomo(Univ. of Hyogo), Hitoshi Asakawa(Kanazawa Univ.), Takeo Miyake(Waseda Univ.)

2:45 PM - 3:00 PM

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

Yusuke Tachino1, Hideo Doi1, Koji Okuwaki1, Yuji Mochizuki1,2 (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.