[21p-D901-1~19] 12.6 Nanobiotechnology

6:15 PM - 6:30 PM JST(9:15 AM - 9:30 AM UTC)Presentation by Applicant for JSAP Young Scientists Presentation Award

[21p-D901-17] Evaluation of effective parameters for FMO-DPD simulation of proteins - part 2

〇Yusuke Tachino¹, Hideo Doi¹, Koji Okuwaki¹, Yoshinori Hirano², Yuji Mochizuki^1,3 (1.Rikkyo Univ., 2.Keio Univ., 3.Univ. Tokyo)

Keywords:

Proteins,Dissipative particle dynamics simulation,FMO

We have started a project to calculate a set of FMO-based effective parameters covering all 20 amino acids for DPD simulations of proteins. In this study, we evaluated the parameters for the 7 amino acids contained in Chignolin, for which we had a previous study (APEX, 13 (2020) 017002), focusing on charge conditions and coarse-grained molecular structures and patterns. Various analyses and the results of the DPD confirmed the folding of Chignolin and SuperChignolin into the hairpin structure.