state tobacco control cell CellTobacco Free Youth Campaign 3.0 Effects of Tobacco Use National Tobacco control programme NTCP.pptx

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The binding free energy was computed as the difference: G bind = G complex - G receptor - G ligand (1) G bind = H - TS = E MM + G solv TS (2) E MM = E internal + E electrostatic + E vdW (3) G solv = G GB + G nonpol (4) In which G bind is the free energy of the protein-ligand binding, resulting from the sum of the molecular mechanics energy (E MM ), the desolvation free energy (G solv ), and the entropy (-TS)

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