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Quantum-chemical and empirical calculations on phospholipids. III. Hydration of the dimethylphosphate anion

✍ Scribed by H. Frischleder; S. Gleichmann; R. Krahl

Publisher: Elsevier Science
Year: 1977
Tongue: English
Weight: 841 KB
Volume: 19
Category: Article
ISSN: 0009-3084
DOI: 10.1016/0009-3084(77)90094-9

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Using 1-6-12 empirical functions with a solvent-averaged electrostatic contribution qrqj/e (rlj)× rtj and electrostatic potentials from CNDO-type wavefunctions, the development of specific interactions of ions visualized by the molecular electrostatic potential of PO4-group containing molecules was