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  • 1
    Electronic Resource
    Electronic Resource
    Vibrational studies of the disulfide group in proteins. Part V. Correlation of SS stretch frequencies with the CCSS dihedral angle in known protein disulfide bridges (1992)
    New York : Wiley-Blackwell
    Biopolymers 32 (1992), S. 321-326 
    Details
    ISSN: 0006-3525
    Keywords: Chemistry ; Polymer and Materials Science
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Normal mode calculations have been done on 92 disulfide bridges in 25 known protein structures in order to correlate the SS stretch frequency with the CCSS dihedral angle. It is possible to classify the frequencies into four major categories, which provide a more detailed classification scheme than previously proposed from dialkyl disulfide correlations.
    Additional Material: 3 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/bip.360320405
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  • 2
    Electronic Resource
    Electronic Resource
    Vibrational studies of the disulfide group in proteins. VI. General correlations of SS and CS stretch frequencies with disulfide bridge geometry (1992)
    New York : Wiley-Blackwell
    Biopolymers 32 (1992), S. 1025-1033 
    Details
    ISSN: 0006-3525
    Keywords: Chemistry ; Polymer and Materials Science
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Normal mode calculations have been done on a range of disulfide bridge conformations in order to determine how the SS stretch and CS stretch frequencies depend on structure. In addition to varying the CαCβSS and NCαCβS dihedral angles, we have varied the φ,Ψ of the adjoining peptide groups since we have shown that these also influence the above frequencies. In order to obtain structural information from the observed frequencies, we have done a study of the conformational states found in 92 disulfide bridges in 25 known protein structures. This permits making a statistically based correlation between CS stretch frequencies and the possible contributing conformers. © 1992 John Wiley & Sons, Inc.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/bip.360320813
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  • 3
    Electronic Resource
    Electronic Resource
    Energetics of the disulfide bridge: An ab initio study (1993)
    New York : Wiley-Blackwell
    Biopolymers 33 (1993), S. 1591-1603 
    Details
    ISSN: 0006-3525
    Keywords: Chemistry ; Polymer and Materials Science
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The energetics of the χ12χ3χ22 portion of the disulfide bridge have been obtained from an ab initio study of diethyl disulfide. Calculations at the 3-21G* level were done on relaxed structures at every ∼ 30° in χ12 and χ22, and the additional energies for small Δχ3 were obtained. Complete E(χ12, χ22) and χ03(χ12, χ22) maps were computed from Fourier series expansions. These results have been used to calculate the energetics of 92 disulfide bridges in known protein structures, and to compare ab initio and molecular mechanics energies for some observed and predicted bridges. The differences found in relative energies and in χ03 values suggest that present energy functions give a limited description of the structural and energetic properties of the disulfide bridge. © 1993 John Wiley & Sons, Inc.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/bip.360331009
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  • 4
    Electronic Resource
    Electronic Resource
    The vibrational spectrum of crystalline syndiotactic. Poly(vinyl chloride)Dedicated to Prof. Dr. H. Mark on the occasion of his 80th birthday (1975)
    New York : Wiley-Blackwell
    Die Makromolekulare Chemie 1 (1975), S. 491-506 
    Details
    ISSN: 0025-116X
    Keywords: Chemistry ; Polymer and Materials Science
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Physics
    Description / Table of Contents: Es wurde eine Normal-Schwingungsanalyse für kristallines syndiotaktisches Poly(vinyl-chlorid) sowie seine deuterierten Derivate durchgeführt. Diese basierte auf einem allgemeinen Valenzkräftefeld (valence force field), das aus einer Spektrenanalyse von kleinen Molekülen sekundärer Chloride abgeleitet wurde. Die Berechnungen erlauben - auch für das Gebiet niedriger Frequenzen - eine sehr befriedigende Zuordnung der beobachteten Banden in den IR- und Ramanspektren.
    Notes: A normal vibration analysis has been carried out for crystalline syndiotactic poly(vinyl chloride) and its deuterated derivatives. This was based on a general valence force field derived from an analysis of the spectra of small secondary chloride molecules. The calculations permit a very satisfactory assignment to be made of the observed bands in the IR and Raman spectra, including the low frequency region.
    Additional Material: 3 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/macp.1975.020011975134
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  • 5
    Electronic Resource
    Electronic Resource
    Vibrational analysis of crystalline tri-L-alanineThis paper is number 41 in a series on vibrational analysis of peptides, polypeptides, and proteins, of which Ref. 15 is paper 40. (1991)
    New York : Wiley-Blackwell
    Biopolymers 31 (1991), S. 193-210 
    Details
    ISSN: 0006-3525
    Keywords: Chemistry ; Polymer and Materials Science
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: We have found that tri-L-alanine (Ala3) can crystallize in a parallel-chain β structure in addition to the previously known antiparallel-chain β structure. Although the chain conformations in each structure are essentially similar, their and Raman spectra are distinctively different. We have calculated the normal modes of each structure, and can account in significant detail for these differences. This demonstrates the essential validity of our empirically refined force fields, as well as showing that deeper insights into polypeptide and protein structure can be achieved through the rigorous analyses of normal mode calculations.
    Additional Material: 6 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/bip.360310208
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  • 6
    Electronic Resource
    Electronic Resource
    Ab initio-based vibrational analysis of α-poly(L-alanine) (1998)
    New York : Wiley-Blackwell
    Biopolymers 46 (1998), S. 283-317 
    Details
    ISSN: 0006-3525
    Keywords: polarized ir spectra ; polarized Raman spectra ; oriented films ; α-helical poly-(L-alanine) ; N-deuterated derivative of α-helical poly(L-alanine) ; transition dipole coupling ; normal mode calculations ; Chemistry ; Polymer and Materials Science
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Polarized ir and Raman spectra have been obtained on oriented films of α-helical poly(L-alanine) (α-PLA) and its N-deuterated derivative. These improved spectra permit a more complete assignment of observed bands to A-, E1-, and E2-species modes. A new empirical force field has been refined, based on ab initio force fields of N-methylacetamide and L-alanyl-L-alanine, which reproduces observed frequencies above 200 cm-1 to less than 5 cm-1. A new transition dipole coupling treatment avoids the weak coupling and perturbation approximations, and can now account for the newly observed and reassigned amide I (E2) mode. As a result of this improved force field, several other observed bands have also been reassigned. © 1998 John Wiley & Sons, Inc. Biopoly 46: 283-317, 1998
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
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  • 7
    Electronic Resource
    Electronic Resource
    Conformation dependence of the SH and CS stretch frequencies of the cysteine residue (1992)
    New York : Wiley-Blackwell
    Biopolymers 32 (1992), S. 1503-1518 
    Details
    ISSN: 0006-3525
    Keywords: Chemistry ; Polymer and Materials Science
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: In order to relate the observed SH and CS stretch frequencies of the cysteine residue in proteins more closely to its conformation, we have done normal mode calculations on a model for this structure, viz., (CCONH)(CNHCO)CHCH2SH. A range of ✗1 and ✗2 were studied, combined with the φ,Ψ of the α-helix, β-sheet, glutathione, and extended-helix conformations. The force field was a combination of a scaled ab initio force field of the -CH2SH group, obtained from ethanethiol and tested on 1-propanethiol and 3-thiol-N-methylpropionamide, and our empirical force field for the peptide group. The results provide more detailed structure-spectra correlations than are possible from experimental studies of model compounds. © 1992 John Wiley & Sons, Inc.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/bip.360321109
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  • 8
    Electronic Resource
    Electronic Resource
    Vibrational analysis of glutathione (1994)
    New York : Wiley-Blackwell
    Biopolymers 34 (1994), S. 1377-1394 
    Details
    ISSN: 0006-3525
    Keywords: Chemistry ; Polymer and Materials Science
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Infrared and Raman spectra have been obtained of crystalline glutathione and its deuterated derivative and interpreted by normal mode analysis. The force field consisted of our empirical force fields for the peptide group and NH3+3 and CO2- end groups, plus our ab initio force fields for the CH2SH and CH2COOH moieties. Observed bands are reproduced with an average error of 5 cm-1, demonstrating that the vibrational spectrum of such a complex molecule can be understood in great depth. © 1994 John Wiley & Sons, Inc.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/bip.360341009
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  • 9
    Electronic Resource
    Electronic Resource
    Elastic modulus of poly(ethylene oxide) determined from the Raman longitudinal acoustic mode (1990)
    Bognor Regis [u.a.] : Wiley-Blackwell
    Journal of Polymer Science Part B: Polymer Physics 28 (1990), S. 63-69 
    Details
    ISSN: 0887-6266
    Keywords: Chemistry ; Polymer and Materials Science
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Physics
    Notes: The chain modulus of poly(ethylene oxide) is determined by the Raman longitudinal acoustic mode method with the aid of a normal coordinate analysis and found to be 1.3 × 1011 dyn/cm2. Our normal mode calculations provide a clear basis for explaining the discrepancy between chain moduli determined from Raman and x-ray experiments. They show that the uncorrected Raman modulus of helical polymers reflects the presence of interchain interactions and therefore should not be taken as the correct elastic modulus of a single chain.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/polb.1990.090280105
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  • 10
    Electronic Resource
    Electronic Resource
    Raman longitudinal acoustic mode (LAM) studies of folded-chain morphology in poly(ethylene oxide) (PEO). II. Normal mode analysis of folded-chain structures of PEO (1990)
    Bognor Regis [u.a.] : Wiley-Blackwell
    Journal of Polymer Science Part B: Polymer Physics 28 (1990), S. 51-61 
    Details
    ISSN: 0887-6266
    Keywords: Chemistry ; Polymer and Materials Science
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Physics
    Notes: Normal mode calculations were carried out on model folded-chain molecules to determine the effect of a fold on the LAM of PEO. The presence of a chain fold results in a decrease in the LAM frequency and intensity, the change in frequency being very much smaller than the change in intensity. End interactions do not seem to have much effect on the LAM when a fold is present at the chain ends. The effective chain length for determining the LAM frequency was found to be that part of the chain experiencing interchain interactions.
    Additional Material: 5 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/polb.1990.090280104
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