Presentation Information

11:00 AM - 11:15 AM JST(2:00 AM - 2:15 AM UTC)

[16a-W2_402-8]Analysis of Trimeric Interactions in the SARS-CoV-2 Spike Protein.

〇Ryohei Yoshine¹, Hideo Doi¹, Koji Okuwaki^1,2, Eiji Yamamoto³, Yoshinori Hirano³, Kenji Yasuoka³, Shigenori Tanaka⁴, Yuji Mochizuki^1,5 (1.Rikkyo Univ., 2.JSOL Corp., 3.Keio Univ., 4.Kobe Univ., 5.Univ. Tokyo.)

Keywords:

FMO,Spike Protein

The spike protein of SARS-CoV-2 forms a trimeric assembly, and the closed - open structural transition of RBD is crucial for cell entry. In our previous study, we analyzed trimeric interactions among the three protein chains using CP decomposition based on the FMO interaction energies obtained from single-crystal structures. In the present study, we aim to characterize changes between closed and open states in the dynamic trimer interaction network by analyzing droplet models generated by MD simulations, thereby incorporating hydration effects and structural fluctuations.

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