Nanoscale · 2020 · 154 citations · 65 references
Life SciencesBioinformaticsBiophysicsBiomolecular ModelingComputational ChemistryStructural BiologyBinding AffinityBinding ThermodynamicsFree EnergyLigand BindingProtein-ligand BindingProtein-ligand InteractionsBinding Free EnergyLigand Binding ThermodynamicsLigand-binding EnergeticsProtein - Ligand Affinity PredictionProtein-ligand Binding Affinity PredictionProtein-ligand Binding Free EnergyProtein-ligand Binding Free Energy CalculationsProtein-ligand Binding Thermodynamics
method can be a powerful tool for a reliable and accurate estimation of binding free energy and plays a significant role in a detailed energetic investigation of protein-ligand interaction.
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