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. 2016 Dec 22;13(2):784–795. doi: 10.1021/acs.jctc.6b00794

Figure 2.

Figure 2

Correlation and standard errors of the calculated binding free energies from two independent studies of the BRD4-ligand models performed on BlueWonder2 and ARCHER. (a) Correlation of the predictions, including all rotamers, from 1-traj calculations performed on BlueWonder2 (BW2, horizontal axis) and ARCHER (vertical axis). Solid line, regression of the data using means of the calculated free energies; dotted line, 1:1 ideal regression. (b) the averages and their standard errors from the two separate calculations. One rotamer is used for each ligand.