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

△ [14p-B10-2] Development of Fragment Molecular Orbital-based Parameterization for Dissipative Particle Dynamics Simulations

〇Koji Okuwaki¹, Yuji Mochizuki^1,2, Taku Ozawa³, Kosuke Ohata³, Hideo Doi¹, Yuraro Ishikawa¹, Shutaro Kawada¹, Kenji Yasuoka⁴ (1.Rikkyo Univ., 2.Univ. Tokyo, 3.JSOL Co., 4.Keio Univ.)

Keywords:chi parameter, fragment molecular orbital method, lipid membrane

In the analyses of miscibility behaviors of macromolecules, dissipative particle dynamics (DPD) simulations are generally performed. In these simulations, the so-called chi parameters describing the effective interactions among particles are crucial. In our oral presentation at the 2016 Spring JSAP meeting, we reported a reliable procedure to evaluate the set of chi parameters, by using the ab initio fragment molecular orbital (FMO) method. In this meeting, for the purpose of establishment of the versatile method to evaluate the parameter, demonstrative examples including the lipid membrane as a demanding case are presented.