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  • 1
    Electronic Resource
    Electronic Resource
    Springer
    Theoretical chemistry accounts 79 (1991), S. 225-239 
    ISSN: 1432-2234
    Keywords: Reactive scattering ; Hyperspherical coordinates ; Parallel supercomputer
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Summary In this paper we describe the solution of the quantum mechanical equation for the scattering of an atom by a diatomic molecule on a high-performance distributed-memory parallel supercomputer, using the method of symmetrized hyperspherical coordinates and local hyperspherical surface functions. We first cast the problem in a format whose inherent parallelism can be exploited effectively. We next discuss the practical implementation of the parallel programs that were used to solve the problem. The benchmark results and timing obtained from the Caltech/JPL Mark IIIfp hypercube are competitive with the CRAY X-MP, CRAY 2 and CRAY Y-MP supercomputers. These results demonstrate that such highly parallel architectures permit quantum scattering calculations with high efficiency in parallel fashion and should allow us to study larger, more complicated chemical systems. Future extensions to this approach are discussed.
    Type of Medium: Electronic Resource
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  • 2
    Electronic Resource
    Electronic Resource
    Springer
    BioMetals 12 (1999), S. 11-17 
    ISSN: 1572-8773
    Keywords: adenosine-5′-monophosphate and guanosine-5′-monophosphate cleavage ; Ce(NH4)2(NO3)6 and Ce(SO4)2 ; lanthanide ions ; lanthanide complexes
    Source: Springer Online Journal Archives 1860-2000
    Topics: Biology , Chemistry and Pharmacology
    Notes: Abstract The cleavage of adenosine-5′-monophosphate (5′-AMP) and guanosine-5′-monophosphate (5′-GMP) by Ce4+ and lanthanide complex of 2-carboxyethylgermanium sesquioxide (Ge-132) in acidic and near neutral conditions was investigated by NMR , HPLC and measuring the liberated inorganic phosphate at 37°C and 50°C. The results showed that 5′-GMP and 5′-AMP was converted to guanine (G), 5′-monophosphate (depurination of 5′-GMP), ribose (depurination and dephosphorylation of 5′-GMP), phosphate and adenine (A), 5′-monophosphate (depurination of 5′-AMP), ribose (depurination and dephosphorylation of 5′-AMP), phosphate respectively by Ce4+. In presence of lanthanide complexes, 5′-GMP and 5′-AMP were converted to guanosine (Guo) and phosphate and adenosine (Ado) and phosphate respectively. The mechanism of cleaving 5′-GMP and 5′-AMP is hydrolytic scission
    Type of Medium: Electronic Resource
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