Abstract
Using atomic transfer parameters of the constituent atoms of amino acids previously determined from an analysis of transfer free energy data for sixteen uncharged amino-acid derivatives and recently reported values of partial charges for related molecules, octanol/water transfer free energies have been estimated for derivatives of four ionic amino acids of Asp, Glu, Lys and Arg. For any of them, the calculated transfer free energy was found to be several kcal/mol lower than the experimental one determined by Fauchere and Pliska. Possible sources of this discrepancy are fully examined. It is concluded that, at neutral pH, the acidic and basic amino-acid derivatives dissolve in the octanol phase mostly (Asp, Glu, and Arg) or partially (Lys) in their charged form, as described by Yunger and Cramer (Mol. Pharmacol. 20 (1981) 602).
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