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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 3.

Figure 3

(a) 14 substitutions on the phenyl ring of α-thrombin inhibitor ATI shown in (b). (a) also lists the experimental Ki values43, converted experimental ΔΔG and computed ΔΔG values. Experimental ΔΔG value for each analogue was obtained as the difference between RTlnKi values of the analogue and the unsubstituted compound 5. Computed values were obtained using the SSFEP protocol applied to thrombin-ATI MD simulations and are averaged over the 4 5ns blocks. (c) plots computed vs. experimental values. Error bars indicate ±1 standard deviation resulting from the 4 blocks of data used in averaging. The units are kcal/mol.