ALBERT

All Library Books, journals and Electronic Records Telegrafenberg

X
feed icon rss

Ihre E-Mail wurde erfolgreich gesendet. Bitte prüfen Sie Ihren Maileingang.

Leider ist ein Fehler beim E-Mail-Versand aufgetreten. Bitte versuchen Sie es erneut.

Vorgang fortführen?

Exportieren
Filter
  • Atomic, Molecular and Optical Physics  (69)
  • Wiley-Blackwell  (69)
  • Elsevier
  • 1980-1984  (69)
  • 1950-1954
  • 1940-1944
Sammlung
Schlagwörter
Verlag/Herausgeber
  • Wiley-Blackwell  (69)
  • Elsevier
Erscheinungszeitraum
Jahr
  • 1
    Digitale Medien
    Digitale Medien
    Theoretical investigation of the electrophilic attack. IX. Ab initio study of the C2H4 · HF molecular complexFor Part VIII, see Ref. 1. (1982)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 22 (1982), S. 631-637 
    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: Several configurations of the C2H4 · HF molecular complex were studied using the 4-31G basis set. The most stable configuration was found to be the π hydrogen bonded complex. For this structure the interaction energy was computed employing a double-zeta basis plus polarization functions. The changes in electronic properties of the components C2H4 and HF due to complex formation were discussed.
    Zusätzliches Material: 3 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560220312
    Standort Signatur Erwartet Verfügbarkeit
    BibTip Andere fanden auch interessant ...
    Artikel (Nationallizenzen)
    Volltext
  • 2
    Digitale Medien
    Digitale Medien
    Investigation of tertiary structure of a series of DNA compact forms by the small-angle X-ray scattering methodPresented at the International Conference on Quantum Chemistry, Biology, and Pharmacology held at Kiev, U.S.S.R., September 1978. (1980)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 17 (1980), S. 813-817 
    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: This work describes the investigation of the space organization of DNA compact forms and DNA-protein complexes by the small-angle x-ray scattering method. A plane texture was disclosed in dehydrated DNP films. Compact DNA particles formed in the presence of poly(ethylene glycol) reveal ordered structures having a periodicity of 84 Å. Various morphological forms of crystals of CTA-DNA were used to obtain small-angle x-ray patterns of the single-crystal type.
    Zusätzliches Material: 2 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560170420
    Standort Signatur Erwartet Verfügbarkeit
    BibTip Andere fanden auch interessant ...
    Artikel (Nationallizenzen)
    Volltext
  • 3
    Digitale Medien
    Digitale Medien
    Catecholamine interaction with anionic sites - A model study (1981)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 20 (1981), S. 1225-1231 
    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: Interactions of catecholamines with acidic sites in the biophase are likely to be involved in the control of the receptors activity as well as in storage and transport mechanisms. In view of the importance of the phenomena a model study of ethanolamine-phosphate complexes was made. The electrostatic interaction energy surface was calculated in the charge density multipole expansion approximation with terms up to quadrupole. The consecutive minimal energy conformation shows the importance for the interaction with the biophase of the catechol ring steric and electronic relation to the side chain.
    Zusätzliches Material: 3 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560200607
    Standort Signatur Erwartet Verfügbarkeit
    BibTip Andere fanden auch interessant ...
    Artikel (Nationallizenzen)
    Volltext
  • 4
    Digitale Medien
    Digitale Medien
    Implications of aminoacyladenylate conformations in the prebiotic polypeptide synthesis (1981)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 20 (1981), S. 139-148 
    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: Aminoacyladenylates play a central part in both protein enzymatic and polypeptide prebiotic synthesis. Previous general studies on aminoacyladenylate conformations were extended to some aspects related to polypeptide prebiotic synthesis. Major conclusions drawn from these quantum mechanical PCILO calculations are: (1) In the presence of an ammonium group the glycylphosphate system forms a double seven-membered ring. This folded conformation possesses an important rigidity. This occurs in neutral or acidic solutions. It agrees with experimental observations showing that there is no polymerization in this case, in the absence of catalyst. Thus the catalytic part of montmorillonite clays, which can break the ring by compensation of the anionic and cationic charges, can be understood. (2) When the amine group remains in its neutral form (in basic solutions), numerous stereo structures are allowed for the glycylphosphate stem, among which a ring of weak stability. This is still in good agreement with the observation of polycondensation at high pH without catalyst. (3) The phosphate linking system is flexible enough to allow the extension of the polypeptide chain between the clay layers. This is in accordance with the mechanism proposed by Paecht-Horowitz in which the phosphate is locked on the edge of the montmorillonite sheet.
    Zusätzliches Material: 8 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560200712
    Standort Signatur Erwartet Verfügbarkeit
    BibTip Andere fanden auch interessant ...
    Artikel (Nationallizenzen)
    Volltext
  • 5
    Digitale Medien
    Digitale Medien
    Conformational and MO studies of hydroxy-2-aminotetralins (1983)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 23 (1983), S. 1121-1133 
    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: Attempting to explain the differences in the pharmacological profiles of the isomeric monohydroxy-and dihydroxy-2-aminotetralins (DHAT) which are potent dopaminergic agonists we have calculated the conformational energies of 2-aminotetralin and its N,N-dipropyl derivative using the QCFF/Pi and PCILO methods. Molecular electrostatic potential (MEP) maps based on ab initio (STO-3G) wave functions were computed for both dihydroxytetralins. Root-mean-square (rms) deviations from steric congruence between the enantiomeric 5,6- and 6,7-DHAT based either on atomic centers or on the minima in MEP near the putative points of attachment to the receptor are small, but may nevertheless be sufficient to cause differences in activity on subtypes of the dopamine receptor. N,N-dipropyl substitution influences the conformational energies of the skeleton and the preferences in the orientation of the propyl groups in the isomeric DHAT may be important for the interaction with the receptor. The HOMO energies of the isomeric HAT and DHAT do not correlate with their potencies.
    Zusätzliches Material: 5 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560230404
    Standort Signatur Erwartet Verfügbarkeit
    BibTip Andere fanden auch interessant ...
    Artikel (Nationallizenzen)
    Volltext
  • 6
    Digitale Medien
    Digitale Medien
    Chemical graph theory: Modeling the thermodynamic properties of molecules (1980)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 18 (1980), S. 369-380 
    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: Graph- and information-theoretical indices were recently developed as quantitative structural characteristics of molecules. In this paper they are found to correlate well with a number of molecular properties of alkylbenzenes: heats of formation, combustion (both in liquid and gas phase) and vaporization, molecular volume, boiling point, and parachor. The topological information index and the number of carbon atoms are taken as variables. The correlation coefficient was found to be equal or close to 1. In three cases the mean relative error is less than 0.1%, in another three cases it is within the range 0.2-0.4%, and for boiling points only it is 1.25%. The proposed approach is compared with the additive scheme of Tatevskii.
    Zusätzliches Material: 4 Tab.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560180206
    Standort Signatur Erwartet Verfügbarkeit
    BibTip Andere fanden auch interessant ...
    Artikel (Nationallizenzen)
    Volltext
  • 7
    Digitale Medien
    Digitale Medien
    Information theory interpretation of the Pauli principle and Hund rule (1981)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 19 (1981), S. 673-679 
    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: Making use of different information measures, the Pauli exclusion principle and the first Hund rule were found to be related to a trend toward acquiring a maximum information content of the atoms and molecules, and more generally, for any fermion system. The bosons conversely always have a minimum (zero) information content with respect to the permutation symmetry of their wave functions. Some new interpretations of the Pauli principle are presented.
    Zusätzliches Material: 1 Tab.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560190418
    Standort Signatur Erwartet Verfügbarkeit
    BibTip Andere fanden auch interessant ...
    Artikel (Nationallizenzen)
    Volltext
  • 8
    Digitale Medien
    Digitale Medien
    Interaction of the mutagenic base analogs O6-methylguanine and N4-hydroxycytosine with potentially complementary bases (1981)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 20 (1981), S. 543-554 
    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: Infrared spectroscopy has been employed to study possible base pair interactions, in nonpolar media, between O6-methylguanine and uracil, cytosine and adenine; and between derivatives of N4-hydroxycytosine and adenine. The association constants of O6-methylguanine with uracil, cytosine, and adenine are well below 1M-1, whereas those for interaction of 1-methyl-N4-methoxycytosine and its 5-methyl derivative with adenine are identical, K = 14M-1. The significance of the latter finding is discussed in relation to the conformation of the exocyclic N4-methoxy group. Quantum chemical calculations, with the aid of the perturbation method, were carried out for the interaction of O6-methylguanine with uracil, cytosine, and adenine, to establish the most energetically favoured configurations for interactions of the free bases, and of the same base pairs in the B form of DNA. The role of the conformation of the exocyclic  - OCH3 group in O6-methylguanine is discussed. The relevance of both the experimental and theoretical results to mutagenesis by O6-methylguanine and N4-hydroxycytosine is examined.
    Zusätzliches Material: 4 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560200226
    Standort Signatur Erwartet Verfügbarkeit
    BibTip Andere fanden auch interessant ...
    Artikel (Nationallizenzen)
    Volltext
  • 9
    Digitale Medien
    Digitale Medien
    The insulin transduction system: A biophysical model for mitogenesis (1981)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 20 (1981), S. 365-371 
    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: A model has been proposed to account for many of the intracellular actions of insulin. This model is called the insulin transduction system and consists of coordinated stimulation by insulin of the sodium pump and the Na:H exchange system in the plasma membrane. The primary end result of stimulation of the insulin transduction system is an elevation of intracellular pH, pHi. This model is a biophysical system which depends upon thermodynamic gradients across the plasma membrane and thus is a property only of the intact cell. Insulin is one of several agents that produce mitogenesis, that is, stimulate DNA synthesis and division in cultured cells. Arguments are presented that mitogenesis is triggered by activation of the insulin transduction system with a resulting elevation of PHi.
    Zusätzliches Material: 1 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560200733
    Standort Signatur Erwartet Verfügbarkeit
    BibTip Andere fanden auch interessant ...
    Artikel (Nationallizenzen)
    Volltext
  • 10
    Digitale Medien
    Digitale Medien
    Second quantization for composite particles, reactive collisions, and unstable particles (1980)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 17 (1980), S. 25-35 
    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 salient features of generalized second-quantization representations for nonrelativistic systems of composite particles are reviewed and their application to a reformulation of the quantum theory of reactive collisions is discussed. Such representations allow the properties of the bound composite states to be built explicitly into the algebra of states and observables. A single unperturbed Hamiltonian simultaneously describes the free propagation of the various species of bound composites as well as of their unbound constituents, while the interaction Hamiltonian describes only true scattering and reaction processes. The inclusion of the binding of all composites in the unperturbed Hamiltonian cures the divergences in the Born series arising from bound-state poles. Unstable composites can be included in a natural way, leading to an explicit representation for the kinematics and dynamics of their decay and their contribution to collision phenomena.
    Zusätzliches Material: 2 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560170103
    Standort Signatur Erwartet Verfügbarkeit
    BibTip Andere fanden auch interessant ...
    Artikel (Nationallizenzen)
    Volltext
Schließen ⊗
Diese Webseite nutzt Cookies und das Analyse-Tool Matomo. Weitere Informationen finden Sie hier...