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Figure 3 | BMC Structural Biology

Figure 3

From: Identification of DNA-binding protein target sequences by physical effective energy functions: free energy analysis of lambda repressor-DNA complexes.

Figure 3

Binding free energy values calculated using the MM/GBSA(+HB) model versus experimental values Structures at 0.0 ns refer to the minimized complexes. The other two sets of data have been obtained by averaging over the MD simulation times 0.0 to 0.5 ns and 0.5 to 1.0 ns. The correlation coefficients between calculated and experimental values are 0.746, 0.534 and 0.284 for the minimized complexes, for the averages over time 0.0 to 0.5 ns and for the averages over time 0.5 to 1 ns, respectively.

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