Article
Protein Flexibility and Dissociation Pathway Differentiation Can Explain Onset of Resistance Mutations in Kinases.
Angewandte Chemie (International ed. in English) - 11 Jul 2022
Shekhar Mrinal, Smith Zachary, Seeliger Markus A, Tiwary Pratyush
Abstract excerpt
Understanding how mutations render a drug ineffective is a problem of immense relevance. Often the mechanism through which mutations cause drug resistance can be explained purely through thermodynamics. However, the more perplexing situation is when two proteins have the same drug binding affinities but different residence times. In this work, we demonstrate how all-atom molecular dynamics simulations using...
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