Comparative analysis for determining binding selectivity of PDZ2 and PDZ3.

<p>Bar graph showing the comparison of binding energy values determined experimentally as well as computed by using MM/PBSA after 5 ns of MD simulation for the set of 38 peptidomimetic ligands for both PDZ2 and PDZ3 domains. The ligand numbers given on x-axis is according to the numbering given in <a href="http://www.plosone.org/article/info:doi/10.1371/journal.pone.0071340#pone-0071340-t001" target="_blank"><b>Table 1</b></a>. The difference in binding energy values between PDZ2 and PDZ3 for all 38 ligands is plotted on y-axis.