9:30 AM - 9:45 AM
[17a-E302-3] Evaluation of ion binding for hydrophilic groups in lipid bilayers using calculation of FMO-DPD and inner-shell excitation
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.