2018•Chemical Physics LettersRequires access

Comparison of molecular mechanics-Poisson-Boltzmann surface area (MM-PBSA) and molecular mechanics-three-dimensional reference interaction site model (MM-3D-RISM) method to calculate the binding free energy of protein-ligand complexes: Effect of metal ion and advance statistical test

Preeti Pandey, Rakesh Srivastava, Pradipta Bandyopadhyay

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Key concepts: Molecular mechanics, Solvation, Chemistry, Implicit solvation, Ligand (biochemistry), Dihydrofolate reductase, Poisson–Boltzmann equation, Computational chemistry

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Comparison of molecular mechanics-Poisson-Boltzmann surface area (MM-PBSA) and molecular mechanics-three-dimensional reference interaction site model (MM-3D-RISM) method to calculate the binding free energy of protein-ligand complexes: Effect of metal ion and advance statistical test — Research Paper | ScholarLens