Figure 3.

Averaged hydration free energy of the highest populated cluster representative mapped onto its surface representation using six different simulations. (A and D) Fv fragments of bevacizumab, (B and E) muromonab, and (C and F) dacetuzumab. (A–C) Cluster representatives from GaMD simulations. (D and E) Cluster representatives taken from CpHMD simulations. For reference, the surface of muromonab is also shown with the heavy chain CDR loops colored in red and the light chain CDR loops colored in blue, in the same orientation. To see this figure in color, go online.