BiochemistrybioRxivPreprint
Cinematic Simulation of Substrate-to-Product Chemical Reactions with Chemical Accuracy Using QuantaMind MD
This study uses a deep learning-based MLFF to simulate the PETase-catalyzed reaction with DFT-level accuracy, capturing key events and free energy barriers consistent with experiments and previous QM/MM studies.
DOI 10.1101/2025.09.28.679094