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- W1966808493 abstract "Free energy perturbation methods using molecular dynamics have been used to calculate the absolute free energy of association of two ligand-protein complexes. The calculations reproduce the significantly more negative free energy of association of biotin to streptavidin, compared to N-L-acetyltryptophanamide/alpha-chymotrypsin. This difference in free energy of association is due to van der Waals/dispersion effects in the nearly ideally performed cavity that streptavidin presents to biotin, which involves four tryptophan residues." @default.
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- W1966808493 date "1993-09-15" @default.
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- W1966808493 title "What determines the strength of noncovalent association of ligands to proteins in aqueous solution?" @default.
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- W1966808493 doi "https://doi.org/10.1073/pnas.90.18.8402" @default.
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