Abstract
Making a least-squares fit of a formula derived in our previous work to published data on the transfer free energy of amino acids from octanol to water, atomic transfer parameters have been estimated for sixteen nonionic amino acids. Among the carbon atoms, those having a partial charge of 0.18 electron charge or more and β-carbon atoms of side chains, were found to have a significantly lower hydrophobicity than other aliphatic and aromatic carbon atoms. The most plausible model for classifying all constituent atoms into six groups is proposed: sulfur, oxygen, nitrogen, aliphatic carbon, aromatic carbon, and partially charged carbon and/or β-carbon. Considering the conformational distribution of amino acids, and evaluating separately the intramolecular interaction energy and the solvation energy of each amino acid, are shown to be essential for estimating accurate atomic transfer parameters.
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