BiophysicsThe Journal of Physical Chemistry BPeer-reviewed
Conformational dynamics of plasmepsin X during inhibitor binding
Wilson Karubiu, Richard Kullmann, Michael Krummhaar…·Thomas R. Weikl
This paper investigates the conformational dynamics of plasmepsin X during inhibitor binding and unbinding using molecular dynamics simulations, revealing a dominant unbinding pathway involving flap conformational changes.
DOI 10.1021/acs.jpcb.6c00091