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3 results in Authors: Xinyu Gu

Theoretical and Computational Chemistry

Modeling Boltzmann weighted structural ensembles of proteins using AI based methods

Akashnathan Aranganathan, Xinyu Gu, Dedi Wang, Bodhi Vani, Pratyush Tiwary

Version 3 posted 10 January 2025

1,976

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Biological and Medicinal Chemistry

AlphaFold2-RAVE: Protein Ensemble Generation with Physics-Based Sampling

Da Teng, Vanessa J. Meraz, Akashnathan Aranganathan, Xinyu Gu, Pratyush Tiwary

Version 2 posted 21 March 2025

1,251

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Theoretical and Computational Chemistry

Hierarchical AF2RAVE for multi-conformation virtual screening targeting S100 Ca$^{2+}$-binding proteins

Xinyu Gu, Venkata Sai Sreyas Adury, Akashnathan Aranganathan, Xinhao Zhuang, Kristen Varney, David Weber, Pratyush Tiwary

Version 1 posted 03 June 2025

115

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