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  • About
  • The Global ETD Search service is a free service for researchers to find electronic theses and dissertations. This service is provided by the Networked Digital Library of Theses and Dissertations.
    Our metadata is collected from universities around the world. If you manage a university/consortium/country archive and want to be added, details can be found on the NDLTD website.
1

A theoretical investigation of the electronic structure and properties of glutathione, ascorbic acid and related molecules

Laurence, Patricia R. January 1982 (has links)
The methods of molecular quantum mechanics have been used to study the important biological molecules glutathione, ascorbic acid and related compounds. The preferred conformations of glutathione, its constituent amino acids and their residues have been investigated using the semi-empirical PCILO procedure. Comparisons with ab initio calculations are given for the smaller molecules. The electronic structure and properties of ascorbic acid and its metabolites have been studied using ab initio procedures. The calculations include geometry optimizations, electrostatic molecular potential maps, spin density calculations on the radical species and investigations of charge transfer interactions and of metal complexing.

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