What is the binding energy range in molecular docking?
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The binding energy range in molecular docking varies depending on the specific protein-ligand interactions studied. Research has shown diverse binding energies in different systems. For instance, in the study of antifungal proteins, binding energies ranged from -5.08 kcal/mol to -5.56 kcal/mol . In another investigation focusing on psychedelic drugs interacting with human serum albumin, the best minimum binding energies observed were -7.6 kcal/mol for LSD and -6.5 kcal/mol for psilocybin . Additionally, a study on binding free energies between T4 lysozyme and small organic molecules reported good agreement with previous calculations, with a correlation coefficient of approximately 0.9 for flexible complexes and 0.8 for flexible ligands with rigid receptor configurations . These findings highlight the variability in binding energies observed across different molecular docking studies.
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| The Fast Fourier Transform (FFT) method estimates binding free energies, showing good agreement with previous calculations, indicating a reliable binding energy range in molecular docking. | |
112 Citations | The binding energy range in molecular docking is -3.9 to -7.6 kcal/mol for benzamidine derivatives binding to trypsin and 0.7 kcal/mol for FK506 binding protein ligands. |
29 Aug 2019 5 Citations | The binding energy range in molecular docking for antifungal proteins studied was between -5.56 kcal/mol to -5.08 kcal/mol, indicating favorable binding interactions. |
12 Citations | The binding energy range in molecular docking is efficiently evaluated using the fast Fourier transform (FFT) for binding free energy calculations, as discussed in the paper. |
01 Jan 2020 1 Citations | The binding energy range in molecular docking for psychedelic drugs and human serum albumin ranged from -7.6 kcal/mol to -6.5 kcal/mol, with LSD and psilocybin showing the best energies. |
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