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  • Computational Chemistry and Molecular Modeling  (3)
  • Biochemistry  (2)
  • Tertiary structure  (1)
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Material
Years
Keywords
  • 1
    Electronic Resource
    Electronic Resource
    Theoretical studies of peptidic structures. Environmental effects (1993)
    Springer
    Theoretical chemistry accounts 85 (1993), S. 61-67 
    Details
    ISSN: 1432-2234
    Keywords: Theoretical simulation ; Peptide ; Tertiary structure ; pH solvation ; H-bond ; Salt-bridge
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: 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.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01374577
    Library Location Call Number Volume/Issue/Year Availability
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    Paper (German National Licenses)
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  • 2
    Electronic Resource
    Electronic Resource
    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
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: 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.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560340603
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    Paper (German National Licenses)
    Fulltext
  • 3
    Electronic Resource
    Electronic Resource
    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
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Additional Material: 2 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540050309
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    Paper (German National Licenses)
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  • 4
    Electronic Resource
    Electronic Resource
    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
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: 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.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540030307
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    Paper (German National Licenses)
    Fulltext
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