ISSN:
0020-7608
Schlagwort(e):
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Quelle:
Wiley InterScience Backfile Collection 1832-2000
Thema:
Chemie und Pharmazie
Notizen:
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 α-helix and β-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. © 1996 John Wiley & Sons, Inc.
Zusätzliches Material:
2 Ill.
Materialart:
Digitale Medien
