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  • 1
    ISSN: 0192-8651
    Keywords: Gaussian ; massively parallel ; performance ; Cray T3E ; Chemistry ; Theoretical, Physical and Computational Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: Gaussian-94 is the series of electronic structure programs. It is an integrated system to model a broad range of molecular systems under a variety of conditions, performing its calculations from the basic laws of quantum chemistry. This new version includes methods and algorithms for scalable massively parallel systems such as the Cray T3E supercomputer. In this study, we discuss the performance of Gaussian using large number of processors. In particular, we analyze the scalability of methods such as Hartree-Fock and density functional theory (DFT), including first and second derivatives. In addition, we explore scalability for CIS, MP2, and MCSCF calculations. Scalability and speedups were investigated for most of the examples with up to 64 process elements. A single-point energy calculation (B3-LYP/6-311++G3df,3p) was tested with up to 512 process elements.   © 1998 John Wiley & Sons, Inc.   J Comput Chem 19: 1053-1063, 1998
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
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  • 2
    Electronic Resource
    Electronic Resource
    s.l. : American Chemical Society
    Industrial & engineering chemistry 13 (1921), S. 410-413 
    ISSN: 1520-5045
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Type of Medium: Electronic Resource
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  • 3
    Electronic Resource
    Electronic Resource
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 23 (1990), S. 378-386 
    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: The accuracy of the Chebyshev expansion coefficients used for the calculation of attenuation correction factors for cylindrical samples has been improved. An increased order of expansion allows the method to be useful over a greater range of attenuation. It is shown that many of these coefficients are exactly zero, others are rational numbers, and others are rational fractions of π−1 The assumptions of Sears [J. Appl. Cryst. (1984), 17, 226–230] in his asymptotic expression of the attenuation correction factor are also examined.
    Type of Medium: Electronic Resource
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  • 4
    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: The design, development and performance of the time-of-flight (TOF) small-angle diffractometer (SAD) at the Intense Pulsed Neutron Source (IPNS) at Argonne National Laboratory are described. Similar TOF-SANS instruments are in operation at the pulsed neutron sources at Los Alamos National Laboratory, USA, at Rutherford Appleton Laboratory, England, and at KEK, Japan. These instruments have an advantage by comparison with their steady-state counterparts in that a relatively wide range of momentum transfer (q) can be monitored in a single experiment without the need to alter the collimation or the sample-to-detector distance. This feature makes SANS experiments easy and very effective for studying systems such as those undergoing phase transitions under different conditions, samples that cannot be easily reproduced for repetitive experiments, and systems under high temperature, pressure or shear. Three standard samples are used to demonstrate that the quality of the SANS data from SAD is comparable with those from other established steady-state SANS facilities. Two examples are given to illustrate that the wide q region accessible in a single measurement at SAD is very effective for following the time-dependent phase transitions in paraffins and temperature- and pressure-dependent phase transitions in model biomembranes.
    Type of Medium: Electronic Resource
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  • 5
    Electronic Resource
    Electronic Resource
    Oxford [u.a.] : International Union of Crystallography (IUCr)
    Acta crystallographica 48 (1992), S. 1164-1167 
    ISSN: 1600-5759
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Type of Medium: Electronic Resource
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  • 6
    Electronic Resource
    Electronic Resource
    Oxford, UK : Blackwell Publishing Ltd
    Journal of food science 58 (1993), S. 0 
    ISSN: 1750-3841
    Source: Blackwell Publishing Journal Backfiles 1879-2005
    Topics: Agriculture, Forestry, Horticulture, Fishery, Domestic Science, Nutrition , Process Engineering, Biotechnology, Nutrition Technology
    Notes: Polymerization of beef actomyosin was induced by addition of transglutaminase. The relative intensity analyzed by densitometry after sodium dodecyl sulfate polyacrylamide gel electrophoresis indicated that bands containing the polymerized myosin increased from 10.1 ± 2.2% to 20.7 ± 3.5% while the myosin monomer band decreased from 20.9 ± 3.4% to 13.0 ± 2.7% as the reaction time extended from 10 to 120 min at 35°C. Polymerization of actomyosin induced by transglutaminase resulted in gelation of the actomyosin that was visualized by confocal laser scanning microscopy.
    Type of Medium: Electronic Resource
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  • 7
    ISSN: 1432-1041
    Keywords: Bronchodilators ; methacholine ; healthy human subjects ; SDZ MKS 492 ; specific airway conductance
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology , Medicine
    Notes: Summary An approximately steady-state reduction of specific airway conductance was induced in healthy human subjects by means of an individualized inhaled methacholine loading dose followed by a maintenance dose regime. Tested against this background bronchoconstriction, the xanthine analogue SDZ MKS 492, when administered as a single oral dose of 40 mg, showed a significant bronchodilator action, which lasted for up to 5.5 h. Bronchodilatation was not seen after administration of 10 or 20 mg doses. SDZ MKS 492 inhaled as a dry powder had a bronchodilator action that was small, most evident with the 12 mg dose and transient. The peak relief of imposed bronchoconstriction was 29% and the apparent half-time of removal of SDZ MKS 492 from its site of action was 5–6 min. Inhaled SDZ 492 had a bitter taste that was not masked by inclusion of menthol and aspartame in the formulation. The bronchodilatation seen in laboratory animals can also be produced by SDZ MKS 492 in man when administered orally or by inhalation. Its magnitude correlates better with the plasma concentration of parent drug than with that of either of the identified metabolites. Dispositional processes in the lung abbreviate its action after administration by inhalation.
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  • 8
    ISSN: 1420-9098
    Keywords: Polybioides ; Ropalidiini ; Polistinae ; caste differences
    Source: Springer Online Journal Archives 1860-2000
    Topics: Biology
    Notes: Summary Queens ofPolybioides tabidus differ from workers of the same species in the presence of very much longer bristles on the eyes and head and in the size of some morphological characters. The presence/absence of eye bristles in queens/workers of P. tabidus is the first qualitative morphological caste difference reported in the Polistinae.
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  • 9
    ISSN: 1745-4573
    Source: Blackwell Publishing Journal Backfiles 1879-2005
    Topics: Process Engineering, Biotechnology, Nutrition Technology
    Notes: Precooked, small-portion, microwave-reheatable steaks were processed from three grades (US Choice, US Select+, and US Select-) of top round beef. Marinated/tenderized samples were compared to nonmarinated/nontenderized controls from each grade. Untrained consumers (n=102) rated the sensory attributes, overall acceptability, and willingness to purchase the steaks at various settings (fast food, restaurant/cafeteria, supermarket). Marination and tenderization improved the sensory attributes, overall acceptability, and consumers' willingness to purchase the steaks, regardless of the grade from which they were prepared. Marinated/tenderized steaks from the US Select grade were more acceptable than nonmarinated/nontenderized steaks from the US Choice grade. Marinated/tenderized steaks from each grade required less force and energy to cut, contained about 3% more moisture and 0.5% less fat, and had more cooking loss than their control counterparts. However, consumers rated the marinated/tenderized products as being more tender, juicy, flavorful and more acceptable overall than controls.
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  • 10
    ISSN: 1745-4557
    Source: Blackwell Publishing Journal Backfiles 1879-2005
    Topics: Process Engineering, Biotechnology, Nutrition Technology
    Notes: Restructured beef steaks were processed from USDA Select chuck muscles without the use of additives, and three processing variables were utilized at three different levels: -2, 0, +2C for mixing temperature, 12, 18, 24 min for mixing time and 1, 2, 3 passes through a kidney plate for particle size reduction. A sensory panel composed of 149 untrained consumer panelists evaluated the 27 treatment combinations for five sensory attributes. Instrumental determinations were also made. Increasing mixing temperature and decreasing particle size significantly decreased sensory tenderness, flavor and overall acceptance and increased instrumental hardness and springiness of the restructured beef steaks. Increasing mixing time had a significant effect on sensory appearance and on instrumental cohesiveness and gumminess. The means for sensory scores were used for a response surface analysis (RSM) to optimize the three processing variables. Significant models were found for tenderness (P〈0.05), overall acceptance (P〈0.05) and flavor (P〈0.15). Using a sensory score of 6.00 (like slightly) as an acceptable score, optima for the processing variables were determined. To obtain an acceptable product, the meat should be ground by two passes through the kidney plate then mixed at a maximum temperature of 0.67C for 12 min.
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