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Sodium-induced population shift drives activation of thrombin

The equilibrium between active E and inactive E* forms of thrombin is assumed to be governed by the allosteric binding of a Na(+) ion. Here we use molecular dynamics simulations and Markov state models to sample transitions between active and inactive states. With these calculations we are able to c...

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Bibliografiske detaljer
Udgivet i:Sci Rep
Main Authors: Kahler, Ursula, Kamenik, Anna S., Kraml, Johannes, Liedl, Klaus R.
Format: Artigo
Sprog:Inglês
Udgivet: Nature Publishing Group UK 2020
Fag:
Online adgang:https://ncbi.nlm.nih.gov/pmc/articles/PMC6978324/
https://ncbi.nlm.nih.gov/pubmed/31974511
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1038/s41598-020-57822-0
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