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- W2034365588 abstract "The study presents quantum-chemical calculations on proton transfer in protonated N-acetylglycyl-N1-methylglycinamide (AGA) as a short oligopeptide model. All calculations employ the B3LYP functional and the 6-31++G** basis set. Two different mechanisms of proton transfer are discussed. The rate-determining step of the first mechanism exhibits an energy barrier of about 17.7 kcal mol-1, and it is represented by an isomerization of the proton around the double bond of the carbonyl group. The second mechanism is based on the large conformational flexibility of AGA, where all carbonyl oxygens cooperate. The rate-determining step of this mechanism exhibits an energy barrier of only 8.3 kcal mol-1." @default.
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- W2034365588 date "2003-10-16" @default.
- W2034365588 modified "2023-10-04" @default.
- W2034365588 title "A Novel Mechanism of Proton Transfer in Protonated Peptides" @default.
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- W2034365588 doi "https://doi.org/10.1021/ja035800z" @default.
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