Prospective Evaluation of Structure-Based Simulations Reveal Their Ability to Predict the Impact of Kinase Mutations on Inhibitor Binding.

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Title: Prospective Evaluation of Structure-Based Simulations Reveal Their Ability to Predict the Impact of Kinase Mutations on Inhibitor Binding.
Authors: Singh, Sukrit, Gapsys, Vytautas, Aldeghi, Matteo, Schaller, David, Rangwala, Aziz M., White, Jessica B., Bluck, Joseph P., Scheen, Jenke, Glass, William G., Guo, Jiaye, Hayat, Sikander, de Groot, Bert L., Volkamer, Andrea, Christ, Clara D., Seeliger, Markus A., Chodera, John D.
Source: Journal of Physical Chemistry B; 3/20/2025, Vol. 129 Issue 11, p2882-2902, 21p
Database: Supplemental Index
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  Data: Journal of Physical Chemistry B; 3/20/2025, Vol. 129 Issue 11, p2882-2902, 21p
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        Value: 10.1021/acs.jpcb.4c07794
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              Text: 3/20/2025
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