[17a-E302-1~11] 12.6 Nanobiotechnology

[17a-E302-3] Evaluation of ion binding for hydrophilic groups in lipid bilayers using calculation of FMO-DPD and inner-shell excitation

〇Koji Okuwaki¹, Masanari Nagasaka², Yu Kinjo³, Ryugo Tero³, Yuji Mochizuki^1,4 (1.Rikkyo Univ., 2.Inst. Molecular Sci., 3.Toyohashi Tech., 4.Univ. Tokyo)

Keywords:Lipid bilayer, Reverse mapping, Inner shell excitation calculation

Interaction of cations with biomembranes in aqueous solution under physiological conditions has been demonstrated to significantly affect membrane function and stability. However, a systematic evaluation of this effect remains in its nascent stages. In this presentation, we evaluate the concentration-dependent binding of ions to lipid bilayers using the FMO-DPD method, which utilizes coarse-grained simulations of interactions calculated by the fragment molecular orbital method and inner-shell excitation calculations. As a result, the peak shift due to Na⁺ binding to the P=O group of lipid molecules is consistent with experimental findings.