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Article

Assessing the Performance of BioEmu in Understanding Protein Dynamics.

International journal of molecular sciences - 23 Mar 2026

Zha Jinyin, Li Nuan, Li Mingyu, Liu Xinyi, Zhu Ruidi, Feng Li, Lu Xuefeng, Zhang Jian

Abstract excerpt

Understanding the dynamic conformations of proteins is important for rational drug discovery. While molecular dynamics (MD) simulation is the primary tool for this purpose, it is both resource- and time-consuming. Recent advances in deep learning offer an attractive alternative by generating conformational ensembles directly from protein sequences. However, the scope of applying such models to protein dynamics...

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Identifiers

PMID: 41898756
DOI: 10.3390/ijms27062896
PMCID: PMC13026764

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