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  • 1
    Electronic Resource
    Electronic Resource
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Peptide Science 2 (1996), S. 117-124 
    ISSN: 1075-2617
    Keywords: peptides ; neuropeptide ; antimicrobial agent ; skin secretion ; frogs ; Chemistry ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The granular dorsal glands of the giant tree frog Litoria infrafrenata contain five peptides including caerulein (a known neuropeptide), and four new peptides named frenatins 1 (MH+ = 1140 Da), 2 (1423), 3 (2180) and 4 (2493). The amino acid sequences of the frenatins are detailed: their structures do not correspond to those of peptides isolated from other amphibians or animals. Frenatin 3, Gly-Leu-Met-Ser-Val-Leu-Gly-His-Ala-Val-Gly-Asn-Val-Leu-Gly- Gly-Leu-Phe-Lys-Pro-Lys-Ser-(OH), has wide spectrum antimicrobial properties.
    Additional Material: 6 Ill.
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  • 2
    ISSN: 1075-2617
    Keywords: Biosynthesis ; deuterium ; nitrogen 15 ; positive ion FAB mass spectrometry ; ion channel-forming peptide ; Chemistry ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A simple procedure for the preparation of the specifically labelled peptide antibiotic zervamicins IC, IIA and IIB has been developed. The zervamicin molecules are labelled with stable isotopes by culturing the Emericellopsis salmosynnemata on a well-defined synthetic medium containing the highly isotopically enriched amino acid. To obtain the peptide with the specifically and highly enriched amino acid residue, precautions have been taken to prevent any de novo biosynthesis of the particular amino acid from unlabelled precursors. The enrichment of the labelled peptide is determined by mass spectrometric analysis. Following this method we have incorporated [2′,4′, 5′,6′,7′-2H5]-L-Trp-1, [1′-15N]-L-Trp-1 and [2′, 3′,4′,5′,6′-2H5]-L- Phl-16 into zervamicins IC, IIA and IIB on the preparative scale and without scrambling of the label. Thus, using the procedures described, isotopically labelled zervamicins can be prepared, allowing them to be studied by solid- state NMR.
    Additional Material: 3 Ill.
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  • 3
    Electronic Resource
    Electronic Resource
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 16 (1995), S. 1445-1446 
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Type of Medium: Electronic Resource
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  • 4
    Electronic Resource
    Electronic Resource
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 16 (1995), S. 37-55 
    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 embedding of a quantum mechanically described subsystem by classical representations of its surroundings is reviewed. The choices for a distributed monopole representation and a distributed (group) polarizability representation, as well as the continuum approach to model bulk effects, are discussed. Focus is on the practical implementation of the classical description in quantum chemistry codes (in particular, HONDO8.1). Expressions are given for the self-consistent coupling between the classical partitions (dipole polarizabilities and boundary surface dipoles and charges) and for the coupling between classical and quantum partitions. The latter is mediated through expanded, rather than exact, potentials and fields. In this way, the computation of only a limited number of formal interactions between unit charge distributions located at the expansion centers suffices to evaluate the reaction field contributions. The electronic part of the coupling can be included in the Hamiltonian via the Fock matrix. The field operators, as well as the one- and two-electron matrix elements over the basis functions, are simple. The expressions for these are given explicitly.Nonequilibrium potentials and Monte Carlo sampling over classical degrees of freedom have been added to better mimic experimental conditions. © 1995 by John Wiley & Sons, Inc.
    Additional Material: 1 Ill.
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  • 5
    Electronic Resource
    Electronic Resource
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 16 (1995), S. 105-112 
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: Feynman's path integral formulation of quantum statistical mechanics, which has commonly been applied be Monte Carlo methods, is now also implemented by traditional molecular dynamics simulations of the microcanonical ensemble and in the Nosé-Hoover method simulating the isothermal-isobaric ensemble. In this article these two methods are applied to solid and liquid neon, in which quantum effects are not negligible. The validity of the procedure is shown by comparison with Monte Carlo and Brownian Dynamics computer simulations and with experiment. © 1995 by John Wiley & Sons, Inc.
    Additional Material: 1 Ill.
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  • 6
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: Three- and four-center Slater orbital bielectronic integrals are evaluated by means of a complete function set. The method provides a series to approximate the bielectronic integrals. Their corresponding partial sums are analyzed in detail for 1s orbitals. The comparison with the Fourier transform-based method brings forth encouraging perspectives for the present approach. © 1995 John Wiley & Sons, Inc.
    Additional Material: 3 Tab.
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  • 7
    Electronic Resource
    Electronic Resource
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Peptide Science 2 (1996), S. 125-133 
    ISSN: 1075-2617
    Keywords: SPPS ; labelled peptides ; cellular localization ; amphipathic peptide ; Chemistry ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: We report the solid-phase synthesis by the Fmoc strategy of a peptide containing a cysteamide group at its C-terminus. This peptide was subject to further modifications including the linkage of fluorophores, namely lucifer yellow and coumarin respectively, at the C- and/or N-terminals. After incubation with living cultured cells these two probes were localized and it is concluded that the post-synthesis modifications can strongly modify the localization of the peptide.
    Additional Material: 5 Ill.
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  • 8
    Electronic Resource
    Electronic Resource
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Peptide Science 2 (1996), S. 106-116 
    ISSN: 1075-2617
    Keywords: all parallel helix assemblies ; helix transition ; 310-/Α-HELICES ; two conformers ; water associated with non-polar helices ; X-ray crystallography ; Chemistry ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The role of end groups in determining stereochemistry and packing in hydrophobic helical peptides has been investigated using an α-aminosobutyric acid (Aib) containing model nonapeptide sequence. In contrast to the Boc-analogue, Ac-(Aib-Val-Ala-Leu)2-Aib-OMe crystallizes with two independent molecules in a triclinic cell. The cell parameters are: space group P1, a=10.100(2)Å, b=15.194(4) Å, c=19.948(5) Å, α=63.12(2)°, β=88.03(2)°, γ=88.61(2)°, Z=2, R=7.96% for 5140 data where |Fo|〉3σ(F). The two independent molecules alternate in infinite columns formed by head-to-tail hydrogen bonding. The helices in the two independent molecules are quite similar to each other but one molecule is rotated ≍123° about its helix axis with respect to the other. All the helical columns pack parallel to each other in the crystal. Replacement of the bulky Boc group does not lead to any major changes in conformation. Packing characteristics are also similar to those observed for similar helical peptides.
    Additional Material: 3 Ill.
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  • 9
    Electronic Resource
    Electronic Resource
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Peptide Science 2 (1996), S. 157-164 
    ISSN: 1075-2617
    Keywords: sideropore ; peusdobactin ; peusdomycin ; solution-phase peptide synthesis ; unusual amino acids ; Chemistry ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Pseudobactin is a structurally complex and physiologically important siderophore (microbial iron chelator) from Pseudomonas putida- fluorescens. Various fragments of the unusual peptide component of pseudobactin listed below were prepared by solution-phase peptide synthesis.L-Lys· D-threo-β-OH Asp· L-Ala· D-allo-Thr· L-AlaL-Lys· D-threo-βOH Asp· L-Ala· D-allo-ThrD-threo-β-OH Asp· L-Ala· D- allo-Thr· L-Ala· D-N-OH-cycloOrnD-threo-β-OH-Asp· L-Ala· D-allo-Thr· L-AlaL-Ala· D-allo-Thr· L- Ala· D-N-OH-cycloOrnA class of related peptides named pseudomycins have shown promising antifungal activity. To examine if these peptide fragments above would elicit similar activity, the fragments were tested and found to have no antifungal activity in limited bioassays.
    Additional Material: 3 Ill.
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  • 10
    Electronic Resource
    Electronic Resource
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 16 (1995), S. 337-364 
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: We present a robust and efficient numerical method for solution of the nonlinear Poisson-Boltzmann equation arising in molecular biophysics. The equation is discretized with the box method, and solution of the discrete equations is accomplished with a global inexact-Newton method, combined with linear multilevel techniques we have described in an article appearing previously in this journal. A detailed analysis of the resulting method is presented, with comparisons to other methods that have been proposed in the literature, including the classical nonlinear multigrid method, the nonlinear conjugate gradient method, and nonlinear relaxation methods such as successive overrelaxation. Both theoretical and numerical evidence suggests that this method will converge in the case of molecules for which many of the existing methods will not. In addition, for problems which the other methods are able to solve, numerical experiments show that the new method is substantially more efficient, and the superiority of this method grows with the problem size. The method is easy to implement once a linear multilevel solver is available and can also easily be used in conjunction with linear methods other than multigrid. © 1995 by John Wiley & Sons, Inc.
    Additional Material: 10 Ill.
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