[23p-E104-1~16] 12.6 Nanobiotechnology

[23p-E104-4] FMO and DPD calculations for peptoid nanosheets - part 2

〇Yusuke Tachino¹, Kazuki Akisawa¹, Koji Okuwaki¹, Yuji Mochizuki^1,2 (1.Rikkyo Univ., 2.Univ. Tokyo)

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

In this study, we performed interaction analyses based on fragment molecular orbital calculations as well as coarse-grained aggregation simulations using dissipative particle dynamics for the peptoid nanosheets. The stabilization origin of aggregation was revealed in terms of electrostatic and dispersion interactions. Coarse-grained simulations reproduced the peptoid aggregation with 12 unit lengths.