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Updated: Jan 16, 2026

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将量子力学基准准确度扩展到生物联体-口袋相互作用

Mirela Puleva1,2, Leonardo Medrano Sandonas3,4, Balázs D Lőrincz5,6,7

  • 1Department of Physics and Materials Science, University of Luxembourg, Luxembourg City, Luxembourg.

Nature communications
|September 29, 2025
PubMed
概括

预测连体蛋白结合对于药物设计至关重要. 新的量子交互模量 (QUID) 基准为非共价相互作用提供了准确的量子力学数据,改进了计算化学方法.

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Many proteins’ biological role depends on their interactions with their ligands, small molecules that bind to specific locations on the protein known as ligand-binding sites. Ligand-binding sites are often conserved among homologous proteins as these sites are critical for protein function.
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