Author

Jaya Krishna Koneru

Tata Institute of Fundamental Research

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Biochemistry· 1

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Approach:deep learning· 1 Approach:statistical model· 1

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Jagannath MondaliD· 1 shared Mohammad Sahil· 1 shared

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2024-2024 · peak 1/yr

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1 shared paperBiochemistry

Jagannath MondalORCID

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Recent·Most cited

Dynamic Insights into Hsp90 Inhibitor Binding: Uncovering Intermediate States and Conformational Plasticity

Mohammad Sahil, Jaya Krishna Koneru, Jagannath Mondal

This study uses MD simulations and machine learning to reveal a two-stage binding mechanism of Hsp90 inhibitor Geldanamycin, showing stabilization of the loop-out conformation and involvement of both conformational selection and induced fit.

bioRxiv · Oct 19, 2024 · PreprintBiochemistry