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Quantum-chemical and empirical calculations on phospholipids: V. Conformational calculations on model headgroups with varying ammonium group methylation

✍ Scribed by G. Peinel; H. Frischleder

Publisher: Elsevier Science
Year: 1979
Tongue: English
Weight: 389 KB
Volume: 24
Category: Article
ISSN: 0009-3084
DOI: 10.1016/0009-3084(79)90033-1

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✦ Synopsis

Using empirical 0-1-6-12 atom-atom potential functions and the PCILO method the conformational properties of anhydrous and hydrated model headgroups with varying ammonium group methylation were investigated. With a phosphoryl gauche(-)-gauche (-) conformation the torsion angle a 4 lies in the region of 180°-300 ° for all compounds. Torsion angles a 4 = 300°-100 ° are forbidden due to intramolecular sterical hindrance. The torsion angles a s and a 6 are influenced by the stage of ammonium group methylation and bound water molecules. The minima of energy with respect to a 5 were found at an -+ syn-clinal (and for PC and DMPE + H20 at an anti-periplanar) conformation.

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