Bioinformatics: Artificial intelligence is causing a paradigm shift in molecular simulations
Nanjing (LabNews Media LLC) – The integration of machine learning algorithms, particularly deep learning techniques, has triggered a technological paradigm shift in biomolecular simulations. A research team from Nanjing University has outlined in a scientific review article how artificial intelligence (AI) can resolve the decades-long dilemma between computational accuracy and efficiency. While tools like AlphaFold2 have revolutionized the static structure of proteins, AI models have lacked the experimental data to predict cellular movements. Molecular dynamics (MD) simulations, in conjunction with AI, now fill this gap. The article was published in the journal Quantitative Biology (DOI: 10.1002/qub2.70024). To decipher biological functions at the molecular level, scientists need not only high-resolution 3D structures but also mechanistic insights into the dynamics of molecules – for example, in protein folding or protein-protein interactions. Classical all-atom simulations calculate atomic trajectories using empirical force fields, but encounter limitations in complex, large-scale processes such as amyloid aggregation (protein deposits)...



