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  • Artikel: DFG Deutsche Nationallizenzen  (2)
  • Computational Chemistry and Molecular Modeling  (2)
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  • Artikel: DFG Deutsche Nationallizenzen  (2)
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  • 1
    Digitale Medien
    Digitale Medien
    Conformational studies on L-serine phosphate and hydrated L-serine phosphate using ab initio SCF calculations (1989)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 35 (1989), S. 395-407 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: Ab initio MO-LCAO-SCF calculations using an STO-3G basis set were performed to find the most stable conformations of L-serine phosphate and hydrated L-serine phosphate. The most favorable conformation of L-serine phosphate is found to be one where the bond sequence O—C—C—C is trans and P—O—C—C gauche, and a very short hydrogen bond is formed between an oxygen atom of the phosphate group and a hydrogen atom of the ammonium group.For hydrated L-serine phosphate, a bridge-type hydration in which a water molecule links a phosphate oxygen and an ammonium hydrogen displays particularly low energy. In the four-hydrated L-serine phosphate anion, the most favorable conformation is such a bridged one having a rather extended configuration with regard to the bond sequences O—C—C—C and P—O—C—C.
    Zusätzliches Material: 3 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560350305
    Bibliothek Standort Signatur Band/Heft/Jahr Verfügbarkeit
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    Artikel (Nationallizenzen)
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  • 2
    Digitale Medien
    Digitale Medien
    Ab initio SCF study of the interaction between L-serine phosphate and ammonia (1989)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 36 (1989), S. 587-598 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: The possible conformational changes of L-serine phosphate due to the interaction with ammonia are investigated by means of ab initio MO-LCAO-SCF calculations, using a supermolecule approach and an STO-3G basis set. The most favorable conformation of a four-hydrated L-serine phosphate anion is found to be changed by the binding of an ammonium ion. Cointeraction of ammonia and NH4+ suggests another conformational change through the displacement of the bridging water molecule of the polyhydrated L-serine phosphate anion.
    Zusätzliches Material: 1 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560360506
    Bibliothek Standort Signatur Band/Heft/Jahr Verfügbarkeit
    BibTip Andere fanden auch interessant ...
    Artikel (Nationallizenzen)
    Volltext
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