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Ab initio studies on the tri- and diphosphate fragments of adenosine triphosphate

Hansia, Priti and Guruprasad, N and Vishveshwara, Saraswathi (2006) Ab initio studies on the tri- and diphosphate fragments of adenosine triphosphate. In: Biophysical Chemistry, 119 (2). pp. 127-136.

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Official URL: http://dx.doi.org/10.1016/j.bpc.2005.07.011


Pyrophosphate prototypes such as methyl triphosphate and methyl diphosphate molecules in their different protonation states have been investigated at high levels of quantum chemical calculations. The optimized geometries, the thermochemistry of the hydrolysis and the molecular orbitals contributing to the high energy of these compounds have been analyzed. These investigations provide insights into the "high energy" character of ATP molecule. Further, the dependence of vibrational frequencies on the number of phosphate groups and the charged states has also been presented. These results can aid the interpretation of spectra obtained by experiments on complexes containing pyrophosphate prototypes.

Item Type: Journal Article
Publication: Biophysical Chemistry
Publisher: Elsevier science
Additional Information: Copyright of this article belongs to Elsevier science.
Keywords: "High energy” of pyrophosphates; Hydrolysis of P–O–P linkage; Delocalized molecular orbitals; Frequencies of polyphosphates.
Department/Centre: Division of Biological Sciences > Molecular Biophysics Unit
Date Deposited: 08 Sep 2010 09:29
Last Modified: 19 Sep 2010 06:15
URI: http://eprints.iisc.ac.in/id/eprint/31888

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