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Discovery of a potent ROR1 inhibitor using μs-scale MD simulations, wt-metadynamics, and absolute binding free energy calculations

Published Online: 2025-09-25

Published Print: 2025-10

Authors

Gupta, Shradheya R. R.

Rameshwari, Rashmi

Singh, Indrakant Kumar
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Text and Data Mining valid from 2025-09-25

Version of Record valid from 2025-09-25
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Article History

Received: 30 May 2025

Accepted: 8 September 2025

First Online: 25 September 2025

Declarations

:

: This is a computational (in-silico) study that does not involve experiments on human participants, human data, animals, or biological samples. Therefore, no ethical approval or clearance is required for this work.

: Not applicable.

: The authors declare no competing interests.

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