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  • Articles  (12)
  • Articles: DFG German National Licenses  (12)
  • 2000-2004  (12)
  • 2000  (12)
  • Chemistry and Pharmacology  (7)
  • Agriculture, Forestry, Horticulture, Fishery, Domestic Science, Nutrition  (4)
  • Mathematics  (1)
  • 1
    Electronic Resource
    Electronic Resource
    Effect of algal addition on stability of fatty acids and some water-soluble vitamins in juvenile Artemia franciscana (2000)
    Oxford UK : Blackwell Science Ltd
    Aquaculture nutrition 6 (2000), S. 0 
    Details
    ISSN: 1365-2095
    Source: Blackwell Publishing Journal Backfiles 1879-2005
    Topics: Agriculture, Forestry, Horticulture, Fishery, Domestic Science, Nutrition
    Notes: A minor stabilization effect was found for the content of total lipids, total fatty acids and docosahexaenoic acid (DHA) when Artemia franciscana was maintained at high concentrations of Isochrysis galbana for 72 h at 12 °C, both in 3- and 4-day-old individuals. The eicosapentaenoic (EPA) level was only stabilized at higher algal concentrations in the 4-day-old A. franciscana. In the 3-day-old A. franciscana, the EPA content increased at all algal concentrations during the first 24 h of post enrichment, presumably as an effect of DHA catabolism. Apparently, the 4-day-old A. franciscana metabolized DHA, and other lipids, faster than the 3-day-old A. franciscana did. During the 72 h incubation with I. galbana, the content of ascorbic acid (AA) in A. franciscana increased approximately to 1000–1200 μg g–1 dry weight (DW) at algal concentrations above 3 mg C L–1, close to AA content of the algae. The vitamin B6 content in A. franciscana decreased from approximately 20 to 4–11 μg g–1 DW, with highest loss rates at the higher algal concentrations. The thiamin content of A. franciscana was independent of algal concentration and remained at 20–30 μg g–1 DW. The nutritional effects of the algal incubation on the 3- and 4-day-old A. franciscana at algal concentrations which can be used during the cultivation of Atlantic-halibut larvae (〈2 mg C L–1) was insignificant, except for the small enrichment effect of AA already at 1 mg C L–1. Other beneficial effects of the algae should not be ruled out, like possible effects on the microflora of A. franciscana even at algal concentrations less than 2 mg C L–1.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1046/j.1365-2095.2000.00157.x
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  • 2
    Electronic Resource
    Electronic Resource
    Modelling climatic erosivity as a factor for soil erosion in Denmark: changes and temporal trends (2000)
    Oxford, UK : Blackwell Publishing Ltd
    Soil use and management 16 (2000), S. 0 
    Details
    ISSN: 1475-2743
    Source: Blackwell Publishing Journal Backfiles 1879-2005
    Topics: Geosciences , Agriculture, Forestry, Horticulture, Fishery, Domestic Science, Nutrition
    Notes: Abstract. Daily measurements of precipitation and temperature at 82 locations in Denmark for periods of 10 to 43 years, were used for calculation of the impact energy and intensity of rain, climatic erosivity (hereafter called erosivity). The computed erosivity values were analysed for trends and variations in time and space. Analysis of 43 years of data from 6 locations showed a change in the annual distribution of intense (erosive) precipitation, with a tendency to bi-modality, increasing erosivity in September, and decreasing erosivity in August. Amounts of precipitation in autumn have generally increased, but the erosive power of rain has increased even more. The geographic location of high erosivity varied considerably from year to year. Using a simple crop model, the interaction between crop cover and erosivity was investigated. This suggested that changes in climate in combination with changes in cropping and management practice have increased risk of serious erosion over the period 1954 to 1996. We recommend that present and future cropping and management practices be evaluated for risk of adverse interaction with high erosivity events.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1111/j.1475-2743.2000.tb00175.x
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  • 3
    Electronic Resource
    Electronic Resource
    Full configuration interaction benchmarking of coupled-cluster models for the lowest singlet energy surfaces of N2 (2000)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 113 (2000), S. 6677-6686 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The potential-energy curves for the X 1Σg+, a 1Πg, a′ 1Σu−, w 1Δu, c3 1Πu, and b 1Πu states of N2 have been investigated in full configuration interaction (FCI) and coupled-cluster response calculations. The equilibrium bond lengths, adiabatic excitation energies, and harmonic frequencies have been obtained with the coupled-cluster singles model (CCS), an approximate coupled-cluster singles and doubles model (CC2), the coupled-cluster singles and doubles model (CCSD), and an approximate coupled-cluster singles, doubles, and triples model (CC3), and subsequently compared to FCI results. The weak and strong features of the coupled-cluster models are discussed and illustrated. Overall, improvements towards FCI are obtained in the hierarchy CCS–CC2–CCSD–CC3. CC3 is always consistently better than CCSD, and for all the considered spectroscopic constants CC3 provides excellent results. Examples where the CC3 model fails are also given. The noniterative triples model, CCSDR(3), is compared to the iterative triples models CC3 and FCI. CCSDR(3) recovers the major part of the CC3 correlation contribution and is thus a cheap alternative to the CC3 model. © 2000 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.1311294
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  • 4
    Electronic Resource
    Electronic Resource
    Hartree–Fock and Kohn–Sham atomic-orbital based time-dependent response theory (2000)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 113 (2000), S. 8908-8917 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: A reformulation of general time-dependent Hartree–Fock and Kohn–Sham response theories that refers strictly to the atomic-orbital basis is presented. It is based on a recently proposed exponential parametrization of the one-electron atomic-orbital density matrix. In the presented formulation, only matrix multiplications and additions of sparse matrices are needed to compute the response functions and linear scaling with system size may, therefore, be obtained. Thus, this formalism is well suited to the computation of dynamic and static properties for large molecules at the Hartree–Fock and Kohn–Sham density-functional levels of theory. © 2000 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.1318745
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  • 5
    Electronic Resource
    Electronic Resource
    The initial implementation and applications of a general active space coupled cluster method (2000)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 113 (2000), S. 7140-7148 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: A general coupled cluster method that allows arbitrary excitations from a single reference-determinant is proposed and tested. The method is based on a generalization of the formalism of spin-strings and provides a unified method for the storage and manipulation of coupled cluster operators. An initial implementation of the method is discussed and used to study the convergence of the coupled cluster hierarchy for H2O and CH2 at equilibrium geometry, employing up to eightfold excitations. The energy and wave function contributions of the various excitation levels are examined. The dissociation curve of HF is also studied. Using single and double excitations from a minimal active space, the coupled cluster dissociation curve for HF shows a largest deviation from full configuration interaction curve of 1.3 mEh, which decreases by an order of magnitude up on the addition of triple excitations out of the active space. © 2000 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.1290005
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  • 6
    Electronic Resource
    Electronic Resource
    On the divergent behavior of Møller–Plesset perturbation theory for the molecular electric dipole moment (2000)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 112 (2000), S. 1107-1112 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: We have recently shown [J. Chem. Phys. 110, 7127 (1999)] that the Møller–Plesset perturbation theory series diverges for the equilibrium dipole and quadrupole moments of HF when the basis set contains diffuse functions. Here, we show that the divergence, as for the energy, is caused by highly excited diffuse back-door intruder states. The HF study is extended to include a stretched geometry, where divergence is also observed in a basis set that does not contain diffuse functions. For BH and CH2, a very slow monotonic convergence is observed. The different convergent/divergent behaviors are qualitatively reproduced by a simple two-state model. The slow convergence or divergence is more pronounced for the dipole moment than for the energy. These observations seriously question the use of higher-order Møller–Plesset perturbation theory for calculations of simple electric properties. © 2000 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.480665
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  • 7
    Electronic Resource
    Electronic Resource
    Divergence in Møller–Plesset theory: A simple explanation based on a two-state model (2000)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 112 (2000), S. 9736-9748 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The convergence of the Møller–Plesset expansion is examined for Ne, F−, CH2, and HF and analyzed by means of a simple two-state model. For all systems, increasing diffuseness of the basis introduces highly excited diffuse back-door intruder states, resulting in an an alternating, ultimately divergent expansion. For F−, the divergence begins already at third order; for the remaining systems, it begins later. For CH2, the low-lying doubly excited state leads to a monotonic, slowly decreasing series at lower orders; for the stretched HF molecule, the low-lying doubly excited states lead to a slowly undulating series at lower orders. Although the divergence of the Møller–Plesset series does not invalidate the use of the second-order expansion, it questions the use of higher-order Møller–Plesset expansions in quantum-chemical studies. © 2000 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.481611
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  • 8
    Electronic Resource
    Electronic Resource
    Epidemiology Reactivation of Borrelia infection in birds (2000)
    [s.l.] : Macmillan Magazines Ltd.
    Nature 403 (2000), S. 724-725 
    Details
    ISSN: 1476-4687
    Source: Nature Archives 1869 - 2009
    Topics: Biology , Chemistry and Pharmacology , Medicine , Natural Sciences in General , Physics
    Notes: [Auszug] Birds often carry ticks infected with Borrelia burgdorferi sensu lato — the spirochaete that causes Lyme disease — but their role as possible hosts and amplifiers for this illness has long been discounted. We find, however, that migratory birds are able to carry Lyme disease ...
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1038/35001663
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  • 9
    Electronic Resource
    Electronic Resource
    An alternate binding site for the P1–P3 group of a class of potent HIV-1 protease inhibitors as a result of concerted structural change in the 80s loop of the protease (2000)
    Copenhagen : International Union of Crystallography (IUCr)
    Acta crystallographica 56 (2000), S. 381-388 
    Details
    ISSN: 1399-0047
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: Structures of the complexes of HIV protease inhibitor L-756,423 with the HIV-1 wild-type protease and of the inhibitors Indinavir, L-739,622 and Saquinavir with the mutant protease (9X) containing nine point mutations (Leu10Val, Lys20Met, Leu24Ile, Ser37Asp, Met46Ile, Ile54Val, Leu63Pro, Ala71Val, Val82Thr) have been determined. Comparative analysis of these structures reveals an alternate binding pocket for the P1–P3 group of Indinavir and L-756,423. The alternate binding pocket is a result of concerted structural change in the 80s loop (residues 79–82) of the protease. The 80s loop is pulled away from the active site in order to accommodate the P1–P3 group, which is sandwiched between the flap and the 80s loop. This structural change is observed for the complexes of the wild type as well as the 9X mutant protease. The study reveals that the 80s loop is an intrinsically flexible loop in the wild-type HIV-1 protease and that mutations in this loop are not necessary to result in conformational changes. Conformation of this loop in the complex depends primarily upon the nature of the bound inhibitor and may be influenced by mutations in the protease. The results underscore the need to understand the intrinsic structural plasticity of the protease for the design of effective inhibitors against the wild-type and drug-resistant enzyme forms. In addition, the alternate binding pocket for the P1–P3 group of Indinavir and L-756,423 may be exploited for the design of potent inhibitors.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1107/S0907444900000469
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  • 10
    Electronic Resource
    Electronic Resource
    Branch Points in One-Dimensional Gaussian Scale Space (2000)
    Springer
    Journal of mathematical imaging and vision 13 (2000), S. 193-203 
    Details
    ISSN: 1573-7683
    Keywords: scale space ; branch points ; reconstruction ; representation ; real algebra ; heat polynomial
    Source: Springer Online Journal Archives 1860-2000
    Topics: Mathematics
    Notes: Abstract Scale space analysis combines global and local analysis in a single methodology by simplifying a signal. The simplification is indexed using a continuously varying parameter denoted scale. Different analyses can then be performed at their proper scale. We consider evolution of a polynomial by the parabolic partial differential heat equation. We first study a basis for the solution space, the heat polynomials, and subsequently the local geometry around a branch point in scale space. By a branch point of a polynomium we mean a scale and a location where two zeros of the polynomial merge. We prove that the number of branch points for a solution is $$ \left\lfloor {\frac{n}{2}} \right\rfloor $$ for an initial polynomial of degree n. Then we prove that the branch points uniquely determine a polynomial up to a constant factor. Algorithms are presented for conversion between the polynomial's coefficients and its branch points.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1023/A:1011241531216
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