Goursot, A. and Mineva, T. and Krishnamurthy, S. and Salahub, D.R. (2009) Structural analysis of phosphatidyl choline lipids and glycerol precursors. Canadian Journal of Chemical Reviews - Canadian Chemistry, 87 (10). pp. 1261-1267.

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The structures and stabilities of the glycerol (G) and glycerol 3-phosphae (G3P) isomers have been calculated in the gas phase, using an ab initio density functional theory (DFT) method. The different conformational structures are shown to be at the origin of the various phospholipid conformers, except, obviously, for the alkyl chain torsions. The G3P conformations have been examined taking into account the experiemntal structures of the complexation sites in the glycerol kinase (GK) and glycerol 3-phosphate acyl transferase (G3PAT) enzymes, which correspond to the first nd second steps of the "de novo" phospholipid biogenesis, respectively. The conformational analysis of the glycerophosphate skeleton is shown to determine most of the structural characteristics of the phosphatidyl choline lipids, which differ by the length of their diacyl chains, i.e. dilauroyl (DL), dimyristoyl (DM) and dipalmitoyl (DP) phosphatidylcholines (PC). Higher energy conformers with kinks in the acyl chains have been found, in preparation for molecular dynamics studies of the chain melting phase transformation.

Item Type: Article
Subjects: Electrochemical Materials Science
Depositing User: TTBD CECRI
Date Deposited: 05 Mar 2012 09:56
Last Modified: 05 Mar 2012 09:56
URI: http://cecri.csircentral.net/id/eprint/261

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