Computational Models

Microsoft Researchers from Beijing, China, have introduced an AI-Based ab initio Biomolecular Dynamics System (AI2BMD) for large biomolecule simulation by strategizing protein fragmentation scheme and machine learning force fields, which accomplishes a generalizable ab initio accuracy for energy and force calculations of proteins comprising over 10,000 atoms with a faster pace, reducing computational time. Being…

The biological activity of a protein is determined not only by its static, three-dimensional structure but also by its dynamic characteristics, which form a variety of shapes. This study demonstrates that machine learning can be taught on protein simulation data to build physically realistic conformational ensembles without requiring expensive sampling. The researchers trained a generative…