[16p-K402-1~15] 12.6 Nanobiotechnology

2:30 PM - 2:45 PM JST(5:30 AM - 5:45 AM UTC)

[16p-K402-6] Systematic Accuracy Validation of Predicted Protein Structures by AlphaFold - part 2

〇(B)Seitaro Okutani¹, Daiki Arai¹, Ryohei Yoshine¹, Hideo Doi¹, Koji Okuwaki^1,2, Yuji Mochizuki^1,3 (1.Rikkyo Univ., 2.JSOL Corp., 3.Univ. Tokyo)

Keywords:

proteins,FMO,AlphaFold

We have been evaluated the electronic interaction energy between amino acid residues by fragment molecular orbital (FMO) and molecular dynamics (MD) calculations to verify whether the protein structure predicted by AlphaFold is directly applicable to drug discovery and other applications. In this report, we describe the results of MD-FMO coupled calculations for a large complex predicted in AF2 and FMO calculations for a protein with FAD as a ligand predicted in AF3, focusing on the reproduction of the ligand by dividing the FAD into five parts.