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  • Biochemistry and Biotechnology  (4)
  • Computational Chemistry and Molecular Modeling  (4)
  • 1
    Digitale Medien
    Digitale Medien
    Excited state properties utilizing effective core potentials (1987)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 32 (1987), S. 539-545 
    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: Effective core potentials are utilized in conjunction with polarization propagator calculations of excited state properties. The propagator method employed is based on an antisymmetrized geminal power wave function as the reference state. Calculations are presented on the low-lying excited states of HF and NaH. All-electron and valence-electron results are compared for HF. The choice of basis set is found to be very important for obtaining good results.
    Zusätzliches Material: 6 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560320753
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  • 2
    Digitale Medien
    Digitale Medien
    The antisymmetrized geminal power approximation to the excitation propagator (1985)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 27 (1985), S. 769-780 
    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 consistent propagator approximation, denoted as the excitation propagator, is introduced. This propagator describes excitations between N-particle states and its approximation has properties required of consistent random phase approximation schemes. Several properties of this propagator are explored when based on a generalized antisymmetrized geminal power wavefunction. How singularities in the metric occur and how to remove them is discussed in detail. The excitation propagator is also contrasted with the principal (polarization) propagator.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560270611
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  • 3
    Digitale Medien
    Digitale Medien
    Semiempirical calculation of the hyperpolarizabilities of polyenes (1990)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 38 (1990), S. 791-798 
    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: Semiempirical finite-field methods based on the MNDO, AM1, and PM3 Hamiltonians are employed to study the hyperpolarizability of polyenes {H(C2H2)nH, n = 2, 20}. These results are compared with ab initio results. Also of interest is the large n behavior and methods to extract a value per subunit are explored.
    Zusätzliches Material: 5 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560382477
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  • 4
    Digitale Medien
    Digitale Medien
    Folding of bovine growth hormone is consistent with the molten globule hypothesis (1989)
    New York, NY : Wiley-Blackwell
    Proteins: Structure, Function, and Genetics 5 (1989), S. 93-95 
    Details
    ISSN: 0887-3585
    Schlagwort(e): folding intermediate ; molten globule state ; protein folding ; Chemistry ; Biochemistry and Biotechnology
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Medizin
    Notizen: Previous results from equilibrium and kinetic studies of the folding of bovine growth hormone (bGH) have demonstrated that bGH does not follow a simple two-step folding mechanism. These results are summarized and interpreted according to the “molten globule” model. The molten globule state of bGH is characterized as a folding intermediate which largely a-helical, retains a compact hydrodynamic radius, has packing of the aromatic side chains that is similar to the unfolded state, and possesses a solvent-exposed hydrophobic surface along helix 106127 that readily leads association.
    Zusätzliches Material: 1 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/prot.340050110
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  • 5
    Digitale Medien
    Digitale Medien
    Modelling repressor proteins docking to DNA (1998)
    New York, NY : Wiley-Blackwell
    Proteins: Structure, Function, and Genetics 33 (1998), S. 535-549 
    Details
    ISSN: 0887-3585
    Schlagwort(e): docking ; protein-DNA ; prediction ; structure ; base recognition ; Chemistry ; Biochemistry and Biotechnology
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Medizin
    Notizen: The docking of repressor proteins to DNA starting from the unbound protein and model-built DNA coordinates is modeled computationally. The approach was evaluated on eight repressor/DNA complexes that employed different modes for protein/ DNA recognition. The global search is based on a protein-protein docking algorithm that evaluates shape and electrostatic complementarity, which was modified to consider the importance of electrostatic features in DNA-protein recognition. Complexes were then ranked by an empirical score for the observed amino acid /nucleotide pairings (i.e., protein-DNA pair potentials) derived from a database of 20 protein/DNA complexes. A good prediction had at least 65% of the correct contacts modeled. This approach was able to identify a good solution at rank four or better for three out of the eight complexes. Predicted complexes were filtered by a distance constraint based on experimental data defining the DNA footprint. This improved coverage to four out of eight complexes having a good model at rank four or better. The additional use of amino acid mutagenesis and phylogenetic data defining residues on the repressor resulted in between 2 and 27 models that would have to be examined to find a good solution for seven of the eight test systems. This study shows that starting with unbound coordinates one can predict three-dimensional models for protein/DNA complexes that do not involve gross conformational changes on association. Proteins 33:535-549, 1998. © 1998 Wiley-Liss, Inc.
    Zusätzliches Material: 6 Ill.
    Materialart: Digitale Medien
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  • 6
    Digitale Medien
    Digitale Medien
    Continuous aerobic conversion of poultry waste into single-cell protein using a single reactor: Kinetic analysis and determination of optimal conditions (1980)
    New York, NY [u.a.] : Wiley-Blackwell
    Biotechnology and Bioengineering 22 (1980), S. 1567-1600 
    Details
    ISSN: 0006-3592
    Schlagwort(e): Chemistry ; Biochemistry and Biotechnology
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Biologie , Werkstoffwissenschaften, Fertigungsverfahren, Fertigung
    Notizen: A single-stage aerobic continuous process for the conversion of poultry waste into single-cell protein is described. The slurried manure was supplemented by molasses. Kinetics and possible mechanisms for the suggested conversion-scheme have been investigated. A Box-Wilson experimental design has been employed to elucidate the effect of environmental conditions on reactor performance. Temperature, pH, and percent solids concentration in the feed (media composition) were the independent process variables, while the minimum residence time for the nearly complete utilization of total uric acid and ammonia nitrogen, the amount of carbon required per gram of nitrogen consumed, and protein content of the product were considered as dependent variables. Optimal environmental conditions for the minimum raw material cost and for the maximum percent protein, lysine, and methionine content of the product were determined. The operating conditions of 25°C, pH 7.5, 1.5% solids in the feed, and a residence time of 8.1 hr were found to be the most appropriate conditions maximizing the “profit” function, which is defined as the difference between the product value and raw material cost.
    Zusätzliches Material: 14 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/bit.260220805
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  • 7
    Digitale Medien
    Digitale Medien
    Process for the aerobic conversion of poultry manure into high-protein feedstuffThis paper was given, in part, at a NSF-RANN Grantees-Users Conference on Non-Conventional Protein and Foods, October 18-29, 1977, at the University of Wisconsin. (1979)
    New York, NY [u.a.] : Wiley-Blackwell
    Biotechnology and Bioengineering 21 (1979), S. 19-38 
    Details
    ISSN: 0006-3592
    Schlagwort(e): Chemistry ; Biochemistry and Biotechnology
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Biologie , Werkstoffwissenschaften, Fertigungsverfahren, Fertigung
    Notizen: A two-stage aerobic continuous process is suggested for the conversion of poultry waste into a single-cell protein (SCP) product. The technical feasibility of the process is examined in this paper. Using bench-scale apparatus the approximate growth kinetics have been discovered. Possible modes of product recovery have been examined. The product consists primarily of a strain of Pseudomonas fluorescens which has a lysine-rich (∼9.3%) amino acid profile that could make this product an attractive feed ingredient for poultry diets.
    Zusätzliches Material: 6 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/bit.260210103
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  • 8
    Digitale Medien
    Digitale Medien
    Calculation of the nonlinear optical properties of molecules (1990)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 11 (1990), S. 82-87 
    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: A finite-field method for the calculation of polarizabilities and hyperpolarizabilities is developed based on both an energy expansion and a dipole moment expansion. This procedure is implemented in the MOPAC semiempirical program. Values and components of the dipole moment (μ), polarizability (α), first hyperpolarizability (β), and second hyperpolarizability (γ) are calculated as an extension of the usual MOPAC run. Applications to benzene and substituted benzenes are shown as test cases utilizing both MNDO and AM1 Hamiltonians.
    Zusätzliches Material: 2 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/jcc.540110110
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