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. Author manuscript; available in PMC: 2013 Oct 9.
Published in final edited form as: J Chem Theory Comput. 2012 Mar 26;8(10):3513–3525. doi: 10.1021/ct300088r

Figure 7.

Figure 7

(a) Crystal structure of P38 MAP kinase overlaid with benzene FragMap displayed at a grid free energy cutoff of −1.2 kcal/mol in purple wireframe representation. Green spheres show the cluster centers of the favorable benzene binding regions. The encircled region shows the binding pocket. (b) Conformations selected from the SILCS simulations for SSFEP calculations. (c) SSFEP computed relative binding free energies from SILCS simulation data vs. experimental data. (d) Overlap coefficient computed per Eqn 7 for 7 and 8 singly substituted benzene analogues of P38MK and thrombin vs. absolute error in prediction. The units of energy are kcal/mol.