[16a-W2_402-1~10] 12.6 Nanobiotechnology

11:15 AM - 11:30 AM JST(2:15 AM - 2:30 AM UTC)

[16a-W2_402-9] FMO-DPD simulations of amino acids and peptides adsorbed onto graphene sheets : Impact Assessment of Basis Functions and F-Ph

〇Daiki Arai¹, Subaru Hiratsuka¹, Hideo Doi¹, Koji Okuwaki^1,2, Yuhei Hayamizu³, Yuji Mochizuki^1,4 (1.Rikkyo Univ., 2.JSOL., 3.Inst. Science Tokyo., 4.Univ. Tokyo)

Keywords:

Graphene,Peptide,Dissipative Particle Dynamics Simulation

To understand the adsorption behavior of peptides on the surfaces of two-dimensional materials such as graphene, we performed dissipative particle dynamics (DPD) simulations. We derived χ parameters from interaction energies evaluated by fragment molecular orbital (FMO) calculations and examined the effects of basis set setting and aromatic residue modification (F substitution). The results demonstrated that differences in these evaluation conditions influence both the adsorption structure and the adsorption behavior.