Dynamics of Bcl-xL in Water and Membrane: Molecular Simulations
Figure 11
Conformational space sampled in water, shown as a function of RMSD (with respect to the NMR structure) of residues 1-196 vs Rg.
(a) Bcl-xl uncomplexed in implicit water and (b) the uncomplexed Bcl-xl sampled in explicit water overlaid on the points sampled in implicit water ; (c) The conformations of the Bcl-xl in complexed with BH3Bak in implicit water and (d) the same obtained in explicit water overlaid on the points sampled in implicit water. Coloring scheme: red color for the points sampled in implicit medium and five other colors (blue, green, cyan, magenta, yellow) represents sampling in explicit water and different colors correspond to different independent trajectories.