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Kinetics-Based State Definitions for Discrete Binding Conformations of T4 L99A in MD via Markov State Modeling.

Journal of chemical information and modeling - 9 Dec 2024

Zhang Chris, Osato Meghan, Mobley David L

Abstract excerpt

As a model system, the binding pocket of the L99A mutant of T4 lysozyme has been the subject of numerous computational free energy studies. However, previous studies have failed to fully sample and account for the observed changes in the binding pocket of T4 L99A upon binding of a congeneric ligand series, limiting the accuracy of results. In this work, we resolve the closed, intermediate, and open states for T4...

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PMID: 39589162
DOI: 10.1021/acs.jcim.4c01364

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