Abstract
By a News Reporter-Staff News Editor at Robotics & Machine Learning Daily News-New research on Machine Learning is the subject o f a report. According to news originating from Shenzhen, People's Republic of Ch ina, by NewsRx correspondents, research stated, "Biomacromolecule structures are essential for drug development and biocatalysis. Quantum refinement (QR) method s, which employ reliable quantum mechanics (QM) methods in crystallographic refi nement, showed promise in improving the structural quality or even correcting th e structure of biomacromolecules."Our news journalists obtained a quote from the research from the Southern Univer sity of Science and Technology (SUSTech), "However, vast computational costs and complex quantum mechanics/molecular mechanics (QM/MM) setups limit QR applicati ons. Here we incorporate robust machine learning potentials (MLPs) in multiscale ONIOM(QM:MM) schemes to describe the core parts (e.g., drugs/inhibitors), repla cing the expensive QM method. Additionally, two levels of MLPs are combined for the first time to overcome MLP limitations. Our unique MLPs+ONIOM-based QR metho ds achieve QM-level accuracy with significantly higher efficiency. Furthermore, our refinements provide computational evidence for the existence of bonded and n onbonded forms of the Food and Drug Administration (FDA)-approved drug nirmatrel vir in one SARS-CoV-2 main protease structure."
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