[20a-P03-1~29] 12.6 Nanobiotechnology

[20a-P03-27] Validation of predicted protein structure by AlphaFold2 - part 1

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

Keywords:

proteins,FMO,AlphaFold2

We have evaluated the electronic interaction energy between amino acid residues using fragment molecular orbital (FMO) calculations to verify whether the protein structures predicted by AlphaFold2 can be directly applied to drug discovery and biophysics. In this study, we compared the predicted structures with reference structures already registered in the RCSB PDB for the small peptides Chignolin, Trp-cage, and Crambin. The FMO calculations showed structural similarities between the residues with dominant interactions.