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[Preprint]. 2023 Sep 1:2023.09.01.555937. [Version 1] doi: 10.1101/2023.09.01.555937

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Figure 2. — a. Protocol used to quantify lipid scrambling in CG-MD simulations. b. CG-MD simulations reproduce lipid scrambling activity by known lipid scramblases of different structure and oligomerization state. c. CG-MD simulations correctly reproduce lack of lipid scrambling activity by proteins that do not have scrambling activity in vitro. d,e. CG-MD simulations recapitulate conformational-dependent lipid scrambling activity by proteins from the XK (d) and TMEM16K (e) families. AlphaFold structures are denoted by the * symbol, oligomerization state is in parenthesis. Light blue and light red shadings indicate scrambling vs non-scrambling activity, respectively. The cut-off used was 1 events/μs.