Software

GitHub Repositories

Most of our open source codes are available through our group GitHub webpage.

Public datasets

• 1,000 QM/MM minimum energy pathway conformations for the deacylation reactions of GES-5/imipenem. Reference: Graph-learning guided mechanistic insights into imipenem hydrolysis in GES carbapenemases. Electronic Structure, 2022. 4, 034001.


• 800 QM/MM minimum energy pathway conformations for the acylation reactions of Toho-1/ampicillin and Toho-1/cefalexin. Reference: Mechanistic Insights into Enzyme Catalysis from Explaining Machine-Learned Quantum Mechanical and Molecular Mechanical Minimum Energy Pathways. ACS Phys. Chem Au, 2022, 2, 4, 316–330.

Toolkit Packages

• TAO: TAO (A Toolkit to Assist ONIOM Calculations) is a toolkit to assist ONIOM calculations of biochemical systems. It contains a set of tools to facilitate QM/MM calculation using the ONIOM method in Gaussian. Download TAO package and tutorial files.