[15p-WL1_301-1~9] Application of informaics technology in the field of nanobiotechnology

3:10 PM - 3:25 PM JST(6:10 AM - 6:25 AM UTC)

[15p-WL1_301-4] Comprehensive Collection of Quantum Chemical Calculation Data for Biomolecules using Fragment Molecular Orbital Method

Daisuke Takaya¹, Yu-Shi Tian¹, Sota Tanaka¹, Toma Miyagishi¹, Shuhei Miyakawa¹, Naoko Konami¹, Ruri Mihata¹, 〇Koji Okuwaki¹, Koichiro Kato², Chiduru Watnabe³, Kaori Fukuzawa¹ (1.The Univ. of Osaka, 2.Kyushu Univ., 3.RIKEN BDR)

Keywords:

Quantum chemistry,Biomolecules,Database

The Fragment Molecular Orbital (FMO) method enables fast all-electron quantum chemical calculations on biomacromolecules. Inter-Fragment Interaction Energy (IFIE) and PIEDA analyses allow detailed quantum-chemical characterization of intermolecular interactions. Our FMODB database currently provides 32,030 FMO calculation results, including about 5,900 representative structures covering the fundamental folds in SCOP 2.0, and continues to expand. In this presentation, we introduce our strategies for keeping up with PDB updates and showcase analysis cases involving AI-predicted structures and ligand-bound complexes with small molecules.