The Catalytic Machinery of Rhomboid Proteases: Combined MD and QM Simulations.


Rhomboid proteases are a ubiquitous family of intramembrane serine proteases in prokaryotic and eukaryotic organisms that cleave membrane proteins in their transmembrane region. Their catalytic activity is centered at a His-Ser catalytic dyad. We applied molecular dynamics and quantum mechanics calculations in order to clarify the protonation state of the… (More)
DOI: 10.1021/ct3003767


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