2023
DOI: 10.1101/2023.07.12.548519
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AI2BMD: efficient characterization of protein dynamics withab initioaccuracy

Abstract: Biomolecular dynamics simulation is a fundamental technology for life sciences research, and its usefulness depends on its accuracy and efficiency. Classical molecular dynamics simulation is fast but lacks chemical accuracy. Quantum chemistry methods like density functional theory (DFT) can reach chemical accuracy but cannot scale to support large biomolecules. We introduce an AI-based ab initio biomolecular dynamics system (AI2BMD) that can efficiently simulate large biomolecules with ab initio accuracy. AI2B… Show more

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