ArticleJournal of chemical theory and computation2025
A Thermodynamic Cycle to Predict the Competitive Inhibition Outcomes of an Evolving Enzyme.
Article in Journal of chemical theory and computation, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
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The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.
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Abstract
Understanding competitive inhibition at the molecular level is essential for unraveling the dynamics of enzyme-inhibitor interactions and predicting the evolutionary outcomes of resistance mutations. In this study, we present a framework linking competitive inhibition to alchemical free energy perturbation (FEP) calculations, focusing on
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