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The Structure and Acidity of 20 alpha-Amino Acids (CROSBI ID 501745)

Prilog sa skupa u zborniku | sažetak izlaganja sa skupa | međunarodna recenzija

Vianello, Robert The Structure and Acidity of 20 alpha-Amino Acids // 2nd Central European Conference - Chemistry Towards Biology. Seggau, 2004

Podaci o odgovornosti

Vianello, Robert

engleski

The Structure and Acidity of 20 alpha-Amino Acids

The deprotonation enthalpies (DPEs) of 20 alpha-amino acids are calculated by the MP2(fc)/6-311+G(d, p)//MP2(fc)/6-31+G(d) theoretical model. Comparison with available experimental data reveals an excellent agreement between the calculated and measured values as evidenced by absolute standard deviation of only 1.0 kcal/mol. It is shown that the most favorable site of deprotonation is the alpha-COOH group in all cases as intuitively expected with one notable exception - cysteine (C), where the deprotonation at SH group of side chain is more profitable by 2.0 kcal/mol. It appears that the aspartic acid (D) is the most acidic alpha-amino acid with estimated DPE value of 321.8 kcal/mol. The origin of its pronounced acidity is ascribed to the very strong hydrogen bonding taking place in the conjugate base. The trend of changes of acidity will be discussed in terms of a triadic analysis introduced recently. Since amino acids are conformationally very flexible molecules and possess many local minima, the equilibrium structures for all neutral alpha-amino acids as well as their deprotonated forms will be briefly commented upon.

acidity; amino acids; gas phase; triadic analysis

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Podaci o prilogu

2004.

objavljeno

Podaci o matičnoj publikaciji

2nd Central European Conference - Chemistry Towards Biology

Seggau:

Podaci o skupu

2nd Central European Conference, Chemistry towards Biology

pozvano predavanje

26.09.2004-29.09.2004

Leibnitz, Austrija

Povezanost rada

Kemija