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

2:40 PM - 2:55 PM JST(5:40 AM - 5:55 AM UTC)

[15p-WL1_301-3] Enzymatic Reaction Mechanism and Free Energy Analysis using Universal Machine Learning Interatomic Potential

〇Masataka Yamauchi¹ (1.Matlantis Corp.)

Keywords:

Enzyme,Protein Engineering,Machine Learning Interatomic Potential

We analyzed the reaction mechanism of the PET-degrading enzyme, PETase, using a universal machine learning interatomic potential (MLIP). We performed free energy calculations for both the acylation and deacylation processes on a fully solvated all-atom system, a computational scale that remains difficult to handle with conventional first-principles calculations. The analysis revealed that both processes proceed via a two-step mechanism involving a tetrahedral intermediate. Furthermore, computational analyses of mutants yielded results consistent with experimental findings. This study demonstrates that the universal MLIP serve as powerful tools for analyzing complex enzymatic reactions.