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  • Articles  (448)
  • Springer  (416)
  • American Institute of Physics (AIP)  (31)
  • Cambridge University Press
  • Chemistry and Pharmacology  (418)
  • Architecture, Civil Engineering, Surveying  (30)
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  • Articles  (448)
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  • 1
    Electronic Resource
    Electronic Resource
    Metal substitution in transferrins: specific binding of cerium(IV) revealed by the crystal structure of cerium-substituted human lactoferrin (2000)
    Springer
    JBIC 5 (2000), S. 692-698 
    Details
    ISSN: 1432-1327
    Keywords: Metal substitution Cerium binding Lactoferrin Crystal structure Transferrin
    Source: Springer Online Journal Archives 1860-2000
    Topics: Biology , Chemistry and Pharmacology
    Notes: Abstract. Proteins of the transferrin family play a key role in iron homeostasis through their extremely strong binding of iron, as Fe3+. They are nevertheless able to bind a surprisingly wide variety of other metal ions. To investigate how metal ions of different size, charge and coordination characteristics are accommodated, we have determined the crystal structure of human lactoferrin (Lf) complexed with Ce4+. The structure, refined at 2.2 Å resolution (R=20.2%, R free=25.7%) shows that the two Ce4+ ions occupy essentially the same positions as do Fe3+, and that the overall protein structure is unchanged; the same closed structure is formed for Ce2Lf as for Fe2Lf. The larger metal ion is accommodated by small shifts in the protein ligands, made possible by the presence of water molecules adjacent to each binding site. The two Ce4+ sites are equally occupied, indicating that the known difference in the pH-dependent release of Ce4+ arises from a specific protonation event, possibly of the His ligand in one of the binding sites. Comparing the effects of binding Ce4+ with those for the binding of other metal ions, we conclude that the ability of transferrins to accommodate metal ions other than Fe3+ depends on an interplay of charge, size, coordination and geometrical preferences of the bound metal ion. However, it is the ability to accept the six-coordinate, approximately octahedral, site provided by the protein that is of greatest importance.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/s007750000157
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  • 2
    Electronic Resource
    Electronic Resource
    Crystal structure of Escherichia coli manganese superoxide dismutase at 2.1-Å resolution (1998)
    Springer
    JBIC 3 (1998), S. 161-171 
    Details
    ISSN: 1432-1327
    Keywords: Key words Superoxide dismutase ; Manganese enzyme ; Crystal structure ; Metalloprotein ; DNA binding
    Source: Springer Online Journal Archives 1860-2000
    Topics: Biology , Chemistry and Pharmacology
    Notes: Abstract  The three-dimensional structure of the manganese-dependent superoxide dismutase (MnSOD) from Escherichia coli has been determined by X-ray crystallography at 2.1 Å resolution. The protein crystallizes with two homodimers in the asymmetric unit, and a model comprising 6528 protein atoms (residues 1–205 of all four monomers), four manganese ions and 415 water molecules has been refined to an R factor of 0.188 (R free 0.218). The structure shows a high degree of similarity with other MnSOD and FeSOD enzymes. The Mn centres are 5-coordinate, trigonal bipyramidal, with His26 and a solvent molecule, probably a hydroxide ion, as apical ligands, and His81, Asp167 and His171 as equatorial ligands. The coordinated solvent molecule is linked to a network of hydrogen bonds involving the non-coordinated carboxylate oxygen of Asp167 and a conserved glutamine residue, Gln146. The MnSOD dimer is notable for the way in which the two active sites are interconnected and a "bridge" comprising His171 of one monomer and Glu170 of the other offers a route for inter-site communication. Comparison of E. coli MnSOD and FeSOD (a) reveals some differences in the dimer interface, (b) yields no obvious explanation for their metal specificities, and (c) provides a structural basis for differences in DNA binding, where for MnSOD the groove formed by dimerization is complementary in charge and surface contour to B-DNA.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/s007750050217
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  • 3
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    Binding of the ionic liquid cation 1-alkyl-3-methylimidazolium to p-tetranitrocalix[4]arene probed by fluorescent indicator displacement (2012)
    Springer
    Details
    Publication Date: 2012-04-19
    Print ISSN: 1618-2642
    Electronic ISSN: 1618-2650
    Topics: Chemistry and Pharmacology
    Published by Springer
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    PAPER CURRENT
  • 4
    Electronic Resource
    Electronic Resource
    An investigation of the annihilated unrestricted Hartree–Fock wave function and its use in second-order Møller–Plesset perturbation theory (1989)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 91 (1989), S. 1789-1795 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The recently introduced annihilated unrestricted Hartree–Fock (AUHF) wave function—in which the first spin contaminant in an unrestricted Hartree–Fock (UHF) wave function has been annihilated self-consistently—is discussed in some detail with particular attention to its use as a basis for a perturbation expansion. A series of calculations are presented highlighting the advantages and disadvantages of a second-order Møller–Plesset (AUMP2) perturbation treatment.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.457084
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  • 5
    Electronic Resource
    Electronic Resource
    Magnetic field effects on triplet exciton fission and fusion in a polydiacetylene (1989)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 90 (1989), S. 6642-6646 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: We have studied the origin and decay dynamics of triplet excitons in the conjugated polymer poly(4BCMU) in its sol(yellow) and gel(red) phases. Wavelength and intensity dependencies of the triplet yield show that the triplet exciton cannot be produced by excitation into the singlet exciton edge but only from higher lying states. The observed lifetime of the triplet state, coupled with the magnetic field dependence of the triplet state production and decay, indicate that the triplet state is created by a fission process from the excited singlet. The time and magnetic field dependence of the triplet exciton decay indicate that the triplet exciton decay in the red phase occurs by diffusive bimolecular fusion, but in the yellow phase the triplet exciton decay is nondiffusive. We postulate that the unimolecular decay of the triplet exciton in the yellow phase results from exciton pinning by conformational disorder.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.456281
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  • 6
    Electronic Resource
    Electronic Resource
    A multiphoton polarization study of the Rydberg states of OCS in the 70 500–74 500 cm−1 energy region (1996)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 105 (1996), S. 6147-6153 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The polarization dependence of the (2+1) and (3+1) resonance enhanced multiphoton ionization of OCS have been investigated in the 70 500–74 500 cm−1 energy region. This region contains a complex system of bands arising from the excitation of the 4p Rydberg states. The symmetry of most of the observed bands have been unambiguously determined based on the intensity changes of the two and three photon resonant spectra using both linearly and circularly polarized light. These results generally confirm the assignments suggested in a previous study. New bands have also been observed and some new assignments are proposed. The vibrational frequencies ν1, ν2, and ν3 of the Rydberg states in that energy region are determined. © 1996 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.472474
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  • 7
    Electronic Resource
    Electronic Resource
    The 1550–1460 A(ring) region of CS2 (1996)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 104 (1996), S. 6130-6137 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The 1550–1460 A(ring) region of CS2 has been investigated by both (1+1′)+1 and (3+1) resonance enhanced multiphoton ionization and the spectra obtained compared to previous one photon and electron impact studies. The results of this study indicate that the main feature in this region is due to an optically allowed transition to either a 1Πu valence state or a 1Σ+u Rydberg-valence type state and that this state is strongly predissociated. There is also evidence of gerade valence states in this region but there is no evidence of gerade Rydberg states. © 1996 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.471278
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  • 8
    Electronic Resource
    Electronic Resource
    A two-color (1+1′)+1 multiphoton ionization study of CS2 in the 61 000–65 600 cm−1 energy region (1995)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 103 (1995), S. 4847-4854 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The (1+1′)+1 resonance enhanced multiphoton ionization (REMPI) spectrum of jet-cooled CS2 has been recorded in the 61 000–65 600 cm−1 excitation energy range. Four prominent band groups are observed that can be assigned to Δν2=−1 and Δν2=1 sequences of the two-photon electronically forbidden 4p 1,3Δu←X˜ 1Σ+g transitions. Weak bands to higher energy appear to be associated with the 310, 230 and 110210 bands and corresponding sequence bands. The results show that the upper states are not 3d Rydberg states as has been previously supposed, and are consistent with a recent reinvestigation of the corresponding (3+1) REMPI spectrum. Further experimental information is obtained on the anomalous vibrational band structure of transitions to the 3Δu state. The 201 and 212 bands of the 4p 1Πu←X˜ 1Σ+g transition are also observed, but are much weaker, suggesting that vibronic interactions are less important in this state compared to the 4p 1,3Δu states. © 1995 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.470620
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  • 9
    Electronic Resource
    Electronic Resource
    A study of some organic reactions using density functional theory (1995)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 102 (1995), S. 2063-2079 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Twelve organic reactions (six closed shell and six radical) were studied using semiempirical, traditional ab initio and density functional methodologies. Full geometry optimizations of all species, both minima and transition states, were performed, and calculated geometries and barrier heights compared with experimental data. Our results demonstrate that although currently available density functionals tend to underestimate barrier heights, especially for radical reactions—in some cases reactions with low barriers are predicted to be essentially barrier free—they provide a significant improvement over standard methods. The adiabatic connection method recently proposed by Becke [J. Chem. Phys. 98, 5648 (1993)], in which a portion of the exact Hartree–Fock exchange is mixed in to the density functional, looks very promising. © 1994 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.468728
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  • 10
    Electronic Resource
    Electronic Resource
    First observation of the v=3 level of the B 1Σ+ Rydberg state of CO (1995)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 102 (1995), S. 3956-3961 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: A new diffuse vuv band of 12C16O at 92 800 cm−1 has been observed in absorption and assigned to the B–X(3–0) transition. The assignment is based on the excellent agreement found between the observed band and a calculated spectrum of the B–X(3–0) transition, where a previously optimized two channel close-coupling model of the B 1Σ+–D' 1Σ+ Rydberg–valence predissociation interaction has been used to calculate the B(v=3) state molecular constants, J dependent predissociation widths and the J dependent B–X(3–0) vibronic transition moments. The relative absorption cross-section for this transition has also been calculated. © 1995 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.468523
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