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  • 1
    Electronic Resource
    Electronic Resource
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 117 (2002), S. 1363-1376 
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: A parallel searching algorithm based on eigenvector-following is used to generate databases of minima and transition states for all-atom models of Ac(ala)12NHMe and Ac(ala)16NHMe. The AMBER95 force field of Cornell et al. [J. Am. Chem. Soc. 117, 5179 (1995)] is employed both with and without a simple implicit solvent. We use a master equation approach to analyze the dynamics of both systems, and relate the results to the potential energy landscapes using disconnectivity graphs. The low-lying regions of both energy landscapes are compared and found to be remarkably similar. α-helix formation occurs via an ensemble of pathways involving both the N- and C-termini. The global minima of the two systems are also located using the CHARMM22 force field of Mackerell et al. [J. Phys. Chem. B 102, 3586 (1998)], for comparison with AMBER95. © 2002 American Institute of Physics.
    Type of Medium: Electronic Resource
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  • 2
    Electronic Resource
    Electronic Resource
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 93 (1990), S. 8816-8820 
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Rotational energy relaxation cross sections, σR , for nitrogen in dilute atomic gases (He, Ne, Ar, and Xe) are calculated by classical trajectory simulations for a variety of simple potentials and from the Boltzmann equation for hard convex bodies in the single impulse collision approximation. The single impulse approximation, which ignores multiple impulse (chattering) collisions, is reasonably adequate to describe linear and angular momentum relaxation, but not rotational energy relaxation. For the light noble gases, the hard body derived results together with the small chattering corrections suffice to fit σR . It is also the case that chattering collisions markedly decrease σR from the single impulse approximation value for Xe–N2 in the hard-body model. However, the value of σR experimentally measured and calculated by Kistemaker and de Vries using a soft potential is considerably less than that obtained from hard-body models including chattering. Addition of a square well attractive potential of the appropriate shape to the hard core potential leads to the desired decrease in σR with well depth in accord with both the trajectory calculations and experiments of Kistemaker and de Vries. The reasons are analyzed.
    Type of Medium: Electronic Resource
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  • 3
    Publication Date: 2011-05-01
    Description: Idealized conceptual models of supercontinent cyclicity must be tested against the geologic record using pre-Pangean reconstructions. We integrate tectonostratigraphic records and paleomagnetic data from Siberia, Laurentia, and Baltica to produce a quantitative reconstruction of the core of the Nuna supercontinent at 1.9-1.3 Ga. In our model, the present southern and eastern margins of Siberia juxtapose directly adjacent to, respectively, the arctic margin of Laurentia and the Uralian margin of Baltica. Consistent tectonostratigraphic records of the three cratons collectively indicate the history of Nuna's assembly and breakup. According to this reconstruction, the late Mesoproterozoic transition from Nuna to Rodinia appears to have been much less dramatic than the subsequent late Neoproterozoic transition from Rodinia to Gondwana.
    Print ISSN: 0091-7613
    Electronic ISSN: 1943-2682
    Topics: Geosciences
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  • 4
    Publication Date: 2011-01-01
    Description: Previous paleomagnetic work has appeared to demand the breakup of southwest United States-East Antarctic (SWEAT) type Rodinia reconstructions before ca. 750 Ma, significantly earlier than the stratigraphic record of rift-drift transition between 715 Ma and 650 Ma. Here we reanalyze Australian paleomagnetic and regional tectonic data to produce a model in which the Precambrian Australian continent had a slightly different configuration before the breakup of Rodinia. A cross-continental megashear zone developed along the Paterson and Petermann orogens at ca. 650-550 Ma, during or after the breakup of Rodinia, manifested as an [~]40{degrees} clockwise rotation of the South and West Australian cratons relative to the North Australian craton around a vertical axis in Central Australia. This model reconciles major paleomagnetic discrepancies within Australia, and allows for a longer lifespan of SWEAT-like reconstructions of Rodinia that are consistent with the Neoproterozoic stratigraphic records of Australia and Laurentia.
    Print ISSN: 0091-7613
    Electronic ISSN: 1943-2682
    Topics: Geosciences
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