Hajime Sato

pdb2reaction : End-to-End Reaction-Path Elucidation from PDB Structures Using Machine-Learning Interatomic Potentials

Abstract Elucidating enzymatic reaction mechanisms requires a sequence of computational tasks comprising active-site extraction, minimum-energy-path search, transition-state (TS) refinement, intrinsic reaction coordinate (IRC) validation, and quasi-rigid-rotor harmonic-oscillator...