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bioRxiv · 10.64898/2026.02.20.707011

ProteinConformers: large-scale and energetically profiled descriptions of protein conformational landscapes

Zhou, Y.·Wei, C.·Sun, M.·Wang, L.·Song, J.·Xu, F.·Li, Y.·Zheng, W.·Zhang, Y.
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Abstract

Modeling protein conformational landscapes is essential for understanding dynamics, allostery, and drug discovery, yet existing resources lack diverse conformational coverage, energetic annotations, or benchmarking standards. ProteinConformers (https://zhanggroup.org/ProteinConformers) provides 2.7 million geometry-optimized conformations generated with a multi-seed molecular dynamics strategy, paired with 13.7 million energy evaluations and 5.5 million similarity annotations. It delivers continuous landscapes from non-native to near-native states, benchmarking framework for multi-conformation generators, and an interactive analysis platform.

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Zhou, Y., Wei, C., Sun, M., Wang, L., Song, J., Xu, F., Li, Y., Zheng, W., Zhang, Y.. 2026-02-20. ProteinConformers: large-scale and energetically profiled descriptions of protein conformational landscapes. https://doi.org/10.64898/2026.02.20.707011

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