Quantum-chemical and empirical calculations on phospholipids IV. Glycero-phosphorylethanolamine in a quasihexagonal planar lattice
✍ Scribed by H. Frischleder
- Publisher
- Elsevier Science
- Year
- 1978
- Tongue
- English
- Weight
- 397 KB
- Volume
- 22
- Category
- Article
- ISSN
- 0009-3084
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✦ Synopsis
The energetically most stable head group conformations ot a racemlc mixture ol diacyl-glycerophosphorylethanolamine in a planar quasihexagonal lattice were calculated using ernpmcal 1-6-12 atom-atom potential functions for intra-and intermolecular interactions. Ttte results demonstrate that the conformation of phospholipld head groups in bllayer systems is determined by lntramolecular interactions as well as by intermolecular interactions with neighbourmg phosphohpid molecules and with solvent molecules. The most stable conformers are that wlttl a 02 = gauct~e (-) conlormatlon of the phosphodiester group. All conformers with a 02 = gauche (~) or trans conformatmn have energies more than 15 kcal • niol 1 above that of the global mmmmm. The calculated torsional angles 01 and ol are in very good agreement with ttIe results of the X-ray dIffrachon analysis of 1,2-dllauroyl-l)L-phosphatidylethanolamine (DLPE) acetic acid ~ingle crystals.