Presentation Information

4:45 PM - 5:00 PM JST(7:45 AM - 8:00 AM UTC)

[23p-1BN-12]Evaluation of effective parameters for FMO-DPD simulation of proteins - part 3

〇Yusuke Tachino¹, Hideo Doi¹, Koji Okuwaki^1,2, Yoshinori Hirano³, Yuji Mochizuki^1,4 (1.Rikkyo Univ., 2.JSOL, 3.Keio Univ., 4.Univ. Tokyo)

Keywords:

Proteins,Dissipative particle dynamics simulation,FMO

We are working on a project to calculate a set of parameters covering all 20 amino acid residues for protein DPD simulations by FMO calculations. We have reported the results of Chignolin (consisting of 10 residues) at this conference in the fall, 2022. In this study, we evaluated the additional parameters related to Trp-Cage (20 residues), paying attention to such as charge conditions. The DPD results confirmed folding into a cage-like structure, as the name implies.

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