Data S1 - Snake Cytotoxins Bind to Membranes via Interactions with Phosphatidylserine Head Groups of Lipids

Spatial models of CT 4 used in molecular docking. To take into account flexibility of the receptor (CT 4), docking of hPS was performed into a set of toxin conformations obtained via molecular dynamics (MD) and Monte Carlo (MC) simulations starting with the X-ray structure of CT A3 (PDB entry 1HOJ). Some details of MD protocol as well as the starting structures for MC search are indicated. Structural rearrangements of the toxin molecule in water (MD simulation) and membrane/water (MC search) environments are described.
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