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Proton affinity of amino acids: Their interpretation with density functional theory-based descriptors

✍ Scribed by A. Baeten; F. De Proft; P. Geerlings

Book ID: 102654459
Publisher: John Wiley and Sons
Year: 1996
Tongue: English
Weight: 832 KB
Volume: 60
Category: Article
ISSN: 0020-7608
DOI: 10.1002/(sici)1097-461x(1996)60:4<931::aid-qua14>3.0.co;2-7

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✦ Synopsis

The calculation of group electronegativity and hardness for amino acid "functional groups," considered as a biradical taken out of their protein environment, is performed for both the a-helix and p-sheet geometry of these amino acids. Group electronegativity and hardness are then used to interpret the experimental gas-phase proton affinity sequence of the amino acids. Group hardness was found to play the dominant role, whereas group electronegativity only had a minor influence on the sequence, thereby stressing the importance of the charged form in the acid-base equilibrium. An explanation for the deviations, seen for some of the amino acids, from the correlation between these group properties and the proton affinity was sought.

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