[14p-B10-1~8] 12.6 Nanobiotechnology

[14p-B10-3] DPD simulation of lipid membrane with effective parameter based on fragment molecular orbital calculation

〇Hideo Doi¹, Koji Okuwaki¹, Yuji Mochizuki^1,2, Taku Ozawa³, Kenji Yasuoka⁴ (1.Rikkyo Univ., 2.Univ. Tokyo, 3.JSOL Co., 4.Keio Univ.)

Keywords:lipid membrane, Dissipative Particle Dynamics simulation

In the dissipative particle dynamics (DPD) simulations, the parameters of molecules and particles are crucial. However, even now, it is hard problem to develop reliable parameters for various molecules and particles. Especially, the situation is serious for the lipid or membrane systems, since the available experimental data are not enough. Therefore, it is important to perform the simulation with the parameter which is only based on ab initio calculation and does not need the experimental data.
In this research, we show the result of DPD simulation of POPC molecules which is phospholipid. The parameter set of χ is based only on the ab-initio fragment molecular orbital (FMO) calculations.