Also, they found that when the pH value rise, fewer H+ ions exist, and consequently, Cd2+ ions have a better chance to bind at free binding sites.
Thermodynamically, a ligand binds tightly to the active site of the protein when the free binding energy is low.
Its displacement by ligand parts affects the free binding energy of resulting protein-ligand complexes.
Then, a mutant with higher glutaminase free binding energy was selected for further studies.
Moreover, free binding energy (ΔG) calculations showed a good agreement with the experimental biological activity values.
Besides, its free binding energy was very less and favorable (−51.65 kcal/mol) than that of curcumin (−30.85 kcal/mol).
Importantly, the free binding energy computed was found to have high quantitative correlation (R2 ∼ 95%) with experimental results.
The residues at the bimolecular interface, designated as the hot spots, contribute most of the free binding energy of PPI.
Residues with low free energy of binding to Asn and high free binding energy to Gln were chosen for mutagenesis.
The more the amount of biosorbent the more the free binding sites or exchanging group to adsorb the metal ion from the solution.
The direct relationship between ion activity and electrical conductivity was considered for the evaluation of both mean Gibbs free binding and adsorption energies.
