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Overall binding free energy

In case of the rigid lock-and-key type receptor forming five hydrogen bonds plus two extended electrostatic attractions (Fig. 3a), one mismatched hydrogen bond will result in only a small reduction in overall binding free energy 4.18-8.36 kJ mol (1-2 kcal mol ) out of... [Pg.175]

With the preceding points in mind it is now possible to formulate the overall binding free energy as... [Pg.110]

Overall, the initial applications of MM-PBSA suggest that the method can effectively calculate the relative binding free energies in a number of protein-ligand complexes. However, there are a number of issues involving limitations or potential improvements in this methodology which we now discuss. [Pg.248]

Haq, 2002, has described the overall observed drug-DNA binding free energy as being composed of at least five component free energy terms (the free... [Pg.177]

In other words, the intrinsic binding energies of the two steps are additive but not the entropy losses [130], which means that the intrinsic binding free energy of the first step AG1 (carb) contributes to NCA stabilization. On the other hand, free energies corresponding to the overall entropy losses as-... [Pg.90]

See other pages where Overall binding free energy is mentioned: [Pg.332]    [Pg.469]    [Pg.97]    [Pg.51]    [Pg.51]    [Pg.68]    [Pg.97]    [Pg.137]    [Pg.17]    [Pg.17]    [Pg.33]    [Pg.32]    [Pg.9]    [Pg.23]    [Pg.992]    [Pg.187]    [Pg.199]    [Pg.876]    [Pg.906]    [Pg.906]    [Pg.332]    [Pg.469]    [Pg.97]    [Pg.51]    [Pg.51]    [Pg.68]    [Pg.97]    [Pg.137]    [Pg.17]    [Pg.17]    [Pg.33]    [Pg.32]    [Pg.9]    [Pg.23]    [Pg.992]    [Pg.187]    [Pg.199]    [Pg.876]    [Pg.906]    [Pg.906]    [Pg.587]    [Pg.75]    [Pg.450]    [Pg.213]    [Pg.233]    [Pg.235]    [Pg.330]    [Pg.75]    [Pg.675]    [Pg.207]    [Pg.55]    [Pg.120]    [Pg.309]    [Pg.267]    [Pg.562]    [Pg.213]    [Pg.233]    [Pg.235]    [Pg.330]    [Pg.97]    [Pg.127]    [Pg.41]   
See also in sourсe #XX -- [ Pg.9 ]



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Binding energie

Binding energy

Binding free energy

Free energy overall

Overall binding energy

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