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  • Computational Chemistry and Molecular Modeling  (3)
  • Tertiary structure  (1)
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  • 1
    Digitale Medien
    Digitale Medien
    Theoretical studies of peptidic structures. Environmental effects (1993)
    Springer
    Theoretical chemistry accounts 85 (1993), S. 61-67 
    Details
    ISSN: 1432-2234
    Schlagwort(e): Theoretical simulation ; Peptide ; Tertiary structure ; pH solvation ; H-bond ; Salt-bridge
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Chemie und Pharmazie
    Notizen: Summary The peptide Asp-Glu-Arg-Ser has been studied using the software package maPSI, with simulation of the pH conditions and the influence of the solvent. It is concluded, in agreement with the experimental observation, that in solution DERS is distorted from a true β-turn conformation, without H-bond but stabilized by a weak salt-bridge between the side chains of the Glu and Arg residues.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1007/BF01374577
    Bibliothek Standort Signatur Band/Heft/Jahr Verfügbarkeit
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  • 2
    Digitale Medien
    Digitale Medien
    A measure of the error in wave functions (1988)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 34 (1988), S. 505-507 
    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 quantity ∊ = (Φ||(H - E)Φ|) gives a measure of the error in the approximate solution, Φ (with corresponding energy expectation value E), to an eigenfunction of the Hamiltonian operator H of the system under consideration; this quantity vanishes for the exact function ψ. In a percentage scale (with 0% error for the exact function and 100% for a reference, approximate function), the error of Φ may be expressed as 100(∊/∊r), where ∊r corresponds to the reference function (e.g., obtained with a minimal basis set). This approach eliminates the need of knowing beforehand the exact solution in order to have an estimate of the error of an approximate solution.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560340603
    Bibliothek Standort Signatur Band/Heft/Jahr Verfügbarkeit
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  • 3
    Digitale Medien
    Digitale Medien
    Molecular associations: Values of the expansion parameters for new classes of atoms (1984)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 5 (1984), S. 261-262 
    Details
    ISSN: 0192-8651
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Biochemistry
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie , Informatik
    Zusätzliches Material: 2 Tab.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/jcc.540050309
    Bibliothek Standort Signatur Band/Heft/Jahr Verfügbarkeit
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  • 4
    Digitale Medien
    Digitale Medien
    A semiempirical formulation for the study of molecular interactions (1982)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 3 (1982), S. 329-334 
    Details
    ISSN: 0192-8651
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Biochemistry
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie , Informatik
    Notizen: The coefficients of a 1/R expansion (containing long-range electrostatic interaction, medium-range electrostatic-induced dipole attraction, short-range dispersive attraction, and very short overlap interaction terms) have been determined, within a semiempirical approach, from the results of a priori calculations. The formulation has been applied to the study of the stable conformations of benzene complexes.
    Zusätzliches Material: 2 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/jcc.540030307
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