ArticleResearch square2025
Bridging Quantum Mechanics and Biology at the Million-Atom Scale.
Article in Research square, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
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The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.
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2 authors.
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Abstract
The behaviour of proteins and other biomolecules is mainly governed by the quantum-mechanical character of their electrons. Accurately capturing the resulting interactions is essential for predicting molecular properties, obtaining spectroscopic data, and advancing drug design. However, the extreme computational cost of quantum calculations has historically limited their application to small systems of just a few hundred atoms. Here, we present a quantum-mechanical method that enables electronic structure calculations on biological systems at unprecedented scales, up to millions of atoms, while drastically reducing computational costs. We apply this approach to entire proteins and large biomolecular assemblies, including a complete bacteriophage
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