Figure 4

Atomic changes in defensin dimers. (a) Root mean squared deviations of the Cα atoms of defensin dimers from their starting modelled structures over 10 ns of MD simulations; (b) Distance between chains in human, pig, mouse, sheep and goat defensin dimers, monitored as the distance between the centroids of the interfacial Cys residues over 10 ns MD simulations showing the drift arising from repulsive interactions in mouse, goat and sheep. The corresponding distances for other species not shown here follow the stable trend seen for human and pig dimers.