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5 results in Authors: Pratyush Tiwary

Theoretical and Computational Chemistry

Towards automated physics-based absolute drug residence time predictions

Zachary Smith, Davide Branduardi, Dmitry Lupyan, Giulia D'Arrigo, Pratyush Tiwary, Lingle Wang, Goran Krilov

Version 1 posted 13 February 2025

1,931

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Physical Chemistry

Electric Field’s Dueling Effects through Dehydration and Ion Separation in Driving NaCl Nucleation at Charged Nanoconfined Interfaces

Ruiyu Wang, Pratyush Tiwary

Version 2 posted 20 March 2025

575

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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

2,011

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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

1,313

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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

224

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