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. Author manuscript; available in PMC: 2016 Sep 30.
Published in final edited form as: J Comput Chem. 2015 Jul 27;36(25):1859–1873. doi: 10.1002/jcc.24011

Figure 6.

Figure 6

A. The enthalpy, entropy and binding free energy components (48 frames) in the 6 ns MD simulation of FtFabI: FabI-135 using MM/GBSA, the bondi radii setting and GBHCT. The upper solid black and dash red line represents instanenous and cumulative average entropy respectively and the lower solid black and dash red line represents instanenous and cumulative average enthalpy. The blue line represents binding free energy.

B. The histogram view of the enthalpy, entropy and binding free energy (48 frames) in the 6 ns MD simulation of FtFabI: FabI-135 using MM/GBSA, the bondi radii setting and GBHCT.

C. The histogram view of the enthalpy (2,400 frames) in the 6 ns MD simulation of FtFabI: FabI-135 using MM/GBSA, the bondi radii setting and GBHCT.