[11p-M121-1~10] Interplay and integration of experiments and calculations in nanobiotechnology: lipid membrane and membrane proteins

[11p-M121-1] Development of FMO-DPD method and related applications to lipids and proteins

〇Yuji Mochizuki^1,2, Koji Okuwaki¹, Hideo Doi³, Taku Ozawa⁴, Kaori Fukuzawa^2,5, Kenji Yasuoka⁶ (1.Rikkyo Univ., 2.Univ. Tokyo, 3.AIST, 4.JSOL, 5.Hoshi Univ., 6.Keio Univ.)

Keywords:Dissipative particle dynamics, Fragment molecular orbital, Lipids&Proteins

Dissipative particle dynamics (DPD) is one of the coarse-grain simulation methods, and it can evaluate mesoscale structures of the target system efficiently. The chi-parameters representing effective interactions between particles in DPD have been set, based on experimental values or classical force fields so far, however the reliability and versatility should not be sufficient. Therefore, we have developed the FMO-DPD method in which the set of chi-parameters for DPD is to be evaluated by using the fragment molecular orbital (FMO) calculations. In this presentation we will outline the FMO-DPD method and introduce demonstrative examples such as lipids and proteins.