Nat. Commun.：Accelerating reliable multiscale quantum refinement of protein-drug systems enabled by AIQM1

Recently, the Chung group at Southern University of Science and Technology (SUSTech) has combined efficient machine learning potentials (MLPs) with multi-scale quantum refinement methods to enhance computational efficiency and reliability. Their results are published in Nature Communications.

The CC-quality AIQM1 method in MLatom@XACS software was used and yielded the best results for the protein-drug/inhibitor structures (particularly those containing charged groups).

You can check out the video below for a brief introduction, and you can see the research highlight for more information.

Paper:
Accelerating reliable multiscale quantumrefinement of protein-drug systems enabled by machine learning
Zeyin Yan, Dacong Wei, Xin Li & Lung Wa Chung*

Nat. Commun. 2024, 15, 4181. DOI: 10.1038/s41467-024-48453-4