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The greatest correlation is found between the binding free energy and apolar surface burial upon complex formation.
This indicted a positive correlation between the binding free energy and molecular weight.
The 3D colored contour maps represent the relationship between the binding free energies and each molecular field.
For a better comparison between the binding free energies of the PCBs and BphA, the binding scores were converted to binding free energies (kcal/mol).
The objective of this study was to reveal the relationships between the binding free energies of BphA with PCBs and the PCBs' migration, persistence, toxicity, and bioaccumulation.
Finally, QSAR CoMFA and CoMSIA were used to investigate the relationships between the binding free energies and the structures of the PCBs.
Similar(47)
The binding free energy between WT, mutated Macs and substrate was calculated by MM-GBSA method, which indicated that the binding affinity between this enzyme and substrate was stronger in the WT than that in the mutated forms (K256L, K256T and C298Y).
Introducing electropositive groups at the 2-, 3′-, and 5-positions increased the binding free energies between the PCBs and 1ULJ.
The same applied for the binding free energies between PCB-5 and PCB-2.
The binding free energies between nine types of BphA and 209 PCBs.
The binding free energies between PCB-24 and PCB-5 could be deciphered using this contour.
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Justyna Jupowicz-Kozak
CEO of Professional Science Editing for Scientists @ prosciediting.com