Using 1-6-12 atom-atom potential functions with a solvent-averaged electrostatic potential U = qlqi/(~D(r)rli) between the charges ql and qj the stereospecific interaction of Na\* with clusters of L-glycero-phosphorylethanolamine (GPE) and -choline (GPC) in a two-dimensional planar lattice was calcu
Quantum-chemical and empirical calculations on phospholipids. VII. The conformational behaviour of the phosphatidylcholine headgroup in layer systems
โ Scribed by H. Frischleder
- Publisher
- Elsevier Science
- Year
- 1980
- Tongue
- English
- Weight
- 446 KB
- Volume
- 27
- Category
- Article
- ISSN
- 0009-3084
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๐ SIMILAR VOLUMES
The conformational behaviour and the charge distribution of methylphosphorylcholine has been analyzed within the framework of the PCILO method including phosphorus-oxygen o-and 7r-bonds. In the global minimum of energy the -O-P-O-C-C chain has a (-synclinal, -synclinal, -syn/anticlinal, +anticlinal)
Using 1-6-12 empirical functions with a solvent-averaged electrostatic contribution qrqj/e (rlj)ร 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
A modified CNDO-APSG procedure to obtain the charge distributions of the headgroups of phosphatidylserine, -ethanolamine and -choline as monomers and as constituents of hexagonal lattice is presented. The calculated charge distributions are typically zwitter-ionic. There is only a small difference b