[8p-S203-1~11] Interplay between experiments and molecular simulations in the field of nanobiotechnology

4:25 PM - 4:40 PM JST(7:25 AM - 7:40 AM UTC)

[8p-S203-8] Initiatives to automate the assignment of residues in the analysis of FMO calculation results for proteins

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

Keywords:

FMO

In recent years, dynamic and statistical interaction analyses have been conducted by combining classical molecular dynamics (MM-MD) simulations with the fragment molecular orbital (FMO) method to gain insight into interaction dynamics. However, due to limitations in fragment partitioning, specifically the avoidance of peptide bonds, inter-fragment interaction energy (IFIE) analysis may sometimes deviate from biochemical intuition. In this study, we developed an automated tool that identifies carbonyl oxygen interactions at fragment boundaries. Our goal was to improve the efficiency of FMO analysis and reduce analyst dependency.