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  • 2000-2004  (43)
  • 1985-1989  (2,234)
  • Computational Chemistry and Molecular Modeling  (1,638)
  • Life Sciences (general)  (639)
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  • 1
    Electronic Resource
    Electronic Resource
    Berlin : Wiley-Blackwell
    Acta Biotechnologica 20 (2000), S. 67-73 
    ISSN: 0138-4988
    Keywords: Life Sciences ; Life Sciences (general)
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Process Engineering, Biotechnology, Nutrition Technology
    Notes: The concentration of airborne fungal spores and bacteria as related to room temperature, humidity and occupancy levels within a library building in Singapore was determined. Measurement of indoor air quality with respect to microorganisms is of particular importance in tropical environments due to the extensive use of air-conditioning systems and the potential implications for human health. This study has revealed a number of interesting relationships between the concentrations of fungal spores and bacteria in relation to both environmental and human factors. The levels of fungal spores measured in the indoor environment were approximately fifty times lower than those measured outside, probably because of the lowered humidity caused by air-conditioning in the indoor environment. The variation in fungal spore concentration in the outdoor environment is likely to be due to the diurnal periodicity of spore release and the response to environmental factors such as light temperature and humidity. The indoor concentration of fungal spores in air was not clearly correlated to concentrations measured in air outside of the library building and remained relatively constant, unaffected by the difference in the numbers of occupants in the library. In contrast, the indoor concentrations of bacteria in air were approximately ten times higher than those measured outdoors, indicating a signficant internal source of bacteria. The elevated levels of indoor bacteria were primarily attributed to the number of library occupants. Increased human shedding of skin cells, ejection of microorganisms and particulates from the respiratory tract, and the transport of bacteria on suspended dust particles from floor surfaces probably accounts for the strong positive correlation between occupancy levels and the concentration of bacteria in internal air.
    Additional Material: 2 Ill.
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  • 2
    Electronic Resource
    Electronic Resource
    Berlin : Wiley-Blackwell
    Acta Biotechnologica 20 (2000), S. 96-96 
    ISSN: 0138-4988
    Keywords: Life Sciences ; Life Sciences (general)
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Process Engineering, Biotechnology, Nutrition Technology
    Type of Medium: Electronic Resource
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  • 3
    ISSN: 0138-4988
    Keywords: Life Sciences ; Life Sciences (general)
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Process Engineering, Biotechnology, Nutrition Technology
    Notes: Autochthonous bacteriocenoses in semiarid soils in Patagonia were found to be capable of rapidly adapting to high contamination with crude oil. This adaptation at community level is due to the selective enrichment of hydrocarbon-utilizing bacteria always present in these soils. Immediately after a heavy contamination with crude oil, the authochthonous bacteriocenosis contained about 28% hydrocarbon-utilizing bacteria which could be classified into eight ecotypes with characteristic metabolic profiles. Mainly n-alkanes were used as growth substrates of representative strains. After seven months' exposure to crude oil, the bacteriocenosis consisted almost entirely of hydrocarbon-utilizing bacteria. At least fourteen ecotypes were distinguishable, and the majority of representative strains were able to metabolize a broad spectrum of aliphatic and aromatic hydrocarbons. Corresponding to the significant alteration of the physiological diversity, drastic changes to the taxonomic diversity were also found. Whereas at the beginning of the study the autochthonous bacteriocenoses were dominated by GRAM-positive genera of the Actinomycetales (Dietzia, Gordona, Nocardia, Rhodococcus, Streptomyces) with high ecological potency, after just two months' exposure to crude oil, GRAM- negative bacteria (especially Pseudomonas stutzeri) became predominant within the hydrocarbon-utilizing bacteriocenoses accompanied by some GRAM-positive genera of the Actinomycetales with a significantly lower abundance. These findings underline the importance of Pseudomonas and some genera of Actinomycetales for processes of natural attenuation and the technically supported in situ bioremediation of soil polluted by crude oil in Patagonia.
    Additional Material: 2 Ill.
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  • 4
    ISSN: 0138-4988
    Keywords: Life Sciences ; Life Sciences (general)
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Process Engineering, Biotechnology, Nutrition Technology
    Type of Medium: Electronic Resource
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  • 5
    Electronic Resource
    Electronic Resource
    Berlin : Wiley-Blackwell
    Acta Biotechnologica 20 (2000), S. 169-174 
    ISSN: 0138-4988
    Keywords: Life Sciences ; Life Sciences (general)
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Process Engineering, Biotechnology, Nutrition Technology
    Notes: Nitrogen fixing Anabaena azollae strains isolated from four different Azolla cultures were characterized based on their total protein profile and RAPD profile to study the existing variation among them. As expected, the isolates showed almost similar protein banding patterns, but exhibited differences in 40-70 KDa protein subunits. Polymerase chain reaction of the DNA of the isolates, using four different primers, amplified specific sequences of DNA and showed clear polymorphism among the isolates. The RAPD profile generated the fingerprinting pattern characteristic of each strain based on the sequence of the primers used. Common band sharing observed between the strains A. azollae-RS-KK-SK-AM and A. azollae-RS-KK-SK-RP probably represents maternal inheritance of DNA to the progeny. The polymorphic bands were generated specifically for the isolates A. azollae-RS-KK-SK-RP and A. azollae-RS-KK-SK-AM with primers numbered 2 and 4, respectively, which could be developed as possible markers for these isolates.
    Additional Material: 1 Ill.
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  • 6
    Electronic Resource
    Electronic Resource
    Berlin : Wiley-Blackwell
    Acta Biotechnologica 20 (2000), S. 175-183 
    ISSN: 0138-4988
    Keywords: Life Sciences ; Life Sciences (general)
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Process Engineering, Biotechnology, Nutrition Technology
    Notes: Mature seed-derived callus from an elite Chinese japonica rice cv. Eyl 105 was transformed with a plasmid containing the selectable marker hygromycin phosphotransferase (hpt) and the reporter β-glucuronidase (gusA) genes via particle bombardment. After two rounds of selection on hygromycin (30 mg/l)-containing medium, resistant callus was transferred to hygromycin (30 mg/l)-containing regeneration medium for plant regeneration. Twenty-three independent transgenic rice plants were regenerated from 127 bombarded callus with a transformation frequency of 18.1%. All the transgenic plants contained both gusA and hpt genes, revealed by PCR/Southern blot analysis. GUS assay revealed 18 out of 23 plants (78.3%) proliferated on hygromycin-containing medium had GUS expression at various levels. Genetic analysis confirmed Mendelian segregation of transgenes in progeny. From R2 generations with their R1 parent plants showing 3:1 Mendelian segregation, we identified three independent homozygous transgenic rice lines. The homozygous lines were phenotypically normal and fertile compared to the control plants. We demonstrate that homozygous transgenic rice lines can be obtained via particle bombardment-mediated transformation and through genetic analysis-based selection.
    Additional Material: 4 Ill.
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  • 7
    Electronic Resource
    Electronic Resource
    Berlin : Wiley-Blackwell
    Acta Biotechnologica 20 (2000), S. 202-202 
    ISSN: 0138-4988
    Keywords: Life Sciences ; Life Sciences (general)
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Process Engineering, Biotechnology, Nutrition Technology
    Type of Medium: Electronic Resource
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  • 8
    ISSN: 0138-4988
    Keywords: Life Sciences ; Life Sciences (general)
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Process Engineering, Biotechnology, Nutrition Technology
    Type of Medium: Electronic Resource
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  • 9
    Electronic Resource
    Electronic Resource
    Berlin : Wiley-Blackwell
    Acta Biotechnologica 20 (2000), S. 17-29 
    ISSN: 0138-4988
    Keywords: Life Sciences ; Life Sciences (general)
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Process Engineering, Biotechnology, Nutrition Technology
    Notes: The dynamic behaviour of biofilters intended to remove toluene and xylene from air was studied during transient states. Laboratory scale biofilters were filled with a mixture of peat, bark and wood and inoculated with a mixed microbial population. Toluene and xylene were applied both as single pollutants and as mixtures. Attention was focused on the evaluation of the following transients: the response of biofilters to step changes and peaks in pollutant concentrations, the effect of changes between single and multiple pollutant loadings and the response to shutdown periods.The biofilters demonstrated a good dynamic stability during transient states induced by change in inlet pollutant concentrations. Their time periods did not exceed three hours. No interaction between xylene and toluene degradation was observed during changes in loading with single pollutants or their mixture. The performance interruptions lasting less than 24 hours were found to have no significant influence on the removal efficiency of biofilters. When the biofilters were reacclimated after longer starvation periods, a short temporary decrease in efficiency whose minimum and duration were proportional to the length of a preceding shutdown period was observed. The longest starvation period (7 days) resulted in a reacclimation lasting 7 hours only. Adaptations of a microbial population to new operating conditions as well as sorption/desorption processes were suggested as the main factors influencing the dynamic reponse characteristics.
    Additional Material: 10 Ill.
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  • 10
    Electronic Resource
    Electronic Resource
    Berlin : Wiley-Blackwell
    Acta Biotechnologica 20 (2000), S. 31-38 
    ISSN: 0138-4988
    Keywords: Life Sciences ; Life Sciences (general)
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Process Engineering, Biotechnology, Nutrition Technology
    Notes: In this paper, the in vivo decolourization of the polymeric dye Poly R-478 by semi-solid-state cultures of Phanerochaete chrysosporium BKM-F-1767 (ATCC 24725) was investigated, employing corncob as a support. In order to stimulate the ligninolytic system of the fungus, the cultures were supplemented with veratryl alcohol (2 mM) or manganese (IV) oxide (1 g/l).Maximum manganese-dependent peroxidase (MnP) and lignin peroxidase (LiP) activities of around 2,000 U/l and 400 U/l were attained by the former, whereas the activities reached by the latter were of about 1,500 U/l and 200 U/l, respectively. Furthermore, laccase activity (around 150 U/l) was only detected in manganese (IV) oxide supplemented cultures.The polymeric dye Poly R-478 (0.02 w/v) was added to three-day-old cultures. A percentage of biological decolourization of about 85% was achieved using cultures supplemented with veratryl alcohol, whereas MnO2 cultures showed a rather lower percentage of around 58% after nine days of dye incubation. Moreover, a correlation between MnP activity and Poly R-478 decolourization could be observed, indicating that this enzyme is mainly responsible for dye degradation.In the present work, the in vivo decolourizing capability of the ligninolytic complex secreted by P. chrysosporium was investigated under the above-mentioned cultivation conditions, employing a model compound, such as the polymeric dye Poly R-478.
    Additional Material: 2 Ill.
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  • 11
    ISSN: 0138-4988
    Keywords: Life Sciences ; Life Sciences (general)
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Process Engineering, Biotechnology, Nutrition Technology
    Type of Medium: Electronic Resource
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  • 12
    Electronic Resource
    Electronic Resource
    Berlin : Wiley-Blackwell
    Acta Biotechnologica 20 (2000) 
    ISSN: 0138-4988
    Keywords: Life Sciences ; Life Sciences (general)
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Process Engineering, Biotechnology, Nutrition Technology
    Type of Medium: Electronic Resource
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  • 13
    Electronic Resource
    Electronic Resource
    Berlin : Wiley-Blackwell
    Acta Biotechnologica 20 (2000), S. 75-81 
    ISSN: 0138-4988
    Keywords: Life Sciences ; Life Sciences (general)
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Process Engineering, Biotechnology, Nutrition Technology
    Notes: Serratia marcescens biovar A2/A6 is able to produce a red pigment as a secondary metabolite which has antimicrobial activity. This paper describes its growth and biopigment formation in batch cultures, in media containing different concentrations of lactic acid and beef extract as carbon and nitrogen sources, respectively. An unstructured model has also been developed to describe its growth, lactic acid uptake and biopigment formation. The comparison of simulated and experimental data shows that the proposed model predicts reasonably well the system behaviour over a range of conditions.
    Additional Material: 2 Ill.
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  • 14
    Electronic Resource
    Electronic Resource
    Berlin : Wiley-Blackwell
    Acta Biotechnologica 20 (2000), S. 97-98 
    ISSN: 0138-4988
    Keywords: Life Sciences ; Life Sciences (general)
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Process Engineering, Biotechnology, Nutrition Technology
    Type of Medium: Electronic Resource
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  • 15
    ISSN: 0138-4988
    Keywords: Life Sciences ; Life Sciences (general)
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Process Engineering, Biotechnology, Nutrition Technology
    Notes: During the microbial treatment of a sandy model soil artificially contaminated with polycyclic aromatic hydrocarbons (PAHs), a large residual pollution was found. The remainig PAHs were sorbed into the micropores of the soil and were therefore not bioavailable. Using a lab-scale precolator, the microbially pretreated soil was subjected to aftertreatment with surfactants with the aim of further degradation of its pollution. Two commercial nonionic surfatants of the polyethoxylate type, Präwozell F1214/5 N and Sapogenat T-300, were used. The surfactants differ both in their physicochemical properties (CMC value, PAH solubilization capacity, adsorption onto soil) and in their microbial degradability. During aftertreatment under permanently aerobic conditions, only a weak PAH accumulation in the liquid phase was observed, which was due to a low solubilization rate as well as to simultaneous microbial degradation of the dissolved PAHs. Temporary anaerobiosis successfully suppressed the microbial degradation of both the surfactant and the solubilized PAHs, resulting in a more intensive PAH accumulation. But the PAH content of the soil - the essential criterion for evaluating the efficiency of surfactant application - was not decreased to a larger extent with surfactants than without them. To find out why the surfactants failed to act, the surfactant and hydrocarbon distribution among the liquid and solid phases was studied in mixtures of phenantherne-spiked solis and Präwozell-containig liquids; at heavy phenanthrene loading, the aqueous phase was saturated with PAH; at weak loading, it was unsaturated. Model-aided data analysis showed that the soil may contain PAH in two fractions: strongly sorbed into soil pores and, in the case of heavy loading, also weakly attached to the soil surface. The latter is easily extractable, resulting in a PAH-saturated liquid, while strongly adsorbed PAH is only partially dissolved due to competition between the micelles and the soil pores for the PAH. The microbially pretreated soil contains only strongly bound PAHs, which are as difficult to extract by surfactants as they are poorly accessible for microbes.
    Additional Material: 8 Ill.
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  • 16
    ISSN: 0138-4988
    Keywords: Life Sciences ; Life Sciences (general)
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Process Engineering, Biotechnology, Nutrition Technology
    Type of Medium: Electronic Resource
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  • 17
    Electronic Resource
    Electronic Resource
    Berlin : Wiley-Blackwell
    Acta Biotechnologica 20 (2000), S. 149-159 
    ISSN: 0138-4988
    Keywords: Life Sciences ; Life Sciences (general)
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Process Engineering, Biotechnology, Nutrition Technology
    Notes: Some parameters of the production of an alkaline protease by Rhizopus oryzae in the solid state fermentation of wheat bran were optimized. Using the optimum parameters of an inoculum age of 7 days, an incubation time of 9 days, an amount of CZAPEK-DOX (liquid medium) of 6 ml/g bran and an incubation temperature of 33°C, an activity of 50 U/g bran was achieved. The initial pH of the CZAPEK-DOX medium had little effect. Re-incubation of mouldy bran with only fresh CZAPEK-DOX yielded 3 times total activity compared to single-cycle fermentation. As for the effect of the amount CZAPEK-DOX medium, the water constituent contributed more to activity increase than did the salt component. The ARRHENIUS activation energies were 23 and 7.9 kcal/mole below and above the optimum of 33°C, respectively. In all the studies, along with protease production, variation of protein content and specific activity were also observed. Attempts were made to explain the effects and also gauge their implications for large-scale production.
    Additional Material: 4 Ill.
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  • 18
    Electronic Resource
    Electronic Resource
    Berlin : Wiley-Blackwell
    Acta Biotechnologica 20 (2000), S. 161-168 
    ISSN: 0138-4988
    Keywords: Life Sciences ; Life Sciences (general)
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Process Engineering, Biotechnology, Nutrition Technology
    Notes: Five different chemical reagents and γ-rays were tested for the sanitization of immobilized biocatalysts with high penicillin G acylase (PGA) activity. The most effective chemical reagents were N-cetyl-N,N,N-trimethylammonium bromide (CTAB) and 2-isopropyl-5-methylphenol (thymol). The optimum concentration of CTAB for the treatment of the immobilized enzyme was 0.25% [w/v] and 1 h, for immobilized cells 0. [w/v] and 3 h. The optimum concentration of thymol for the immobilized enzyme was found to be 0.1% [w/v] and 1 h, for immobilized cells 0.27% [w/v] and 2 h. The optimum dose of γ-rays for the sanitization of the immobilized enzyme was established as 3.2 kGy, for immobilized cells as 4.5 kGy.
    Additional Material: 5 Tab.
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  • 19
    ISSN: 0138-4988
    Keywords: Life Sciences ; Life Sciences (general)
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Process Engineering, Biotechnology, Nutrition Technology
    Type of Medium: Electronic Resource
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  • 20
    Electronic Resource
    Electronic Resource
    Berlin : Wiley-Blackwell
    Acta Biotechnologica 20 (2000) 
    ISSN: 0138-4988
    Keywords: Life Sciences ; Life Sciences (general)
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Process Engineering, Biotechnology, Nutrition Technology
    Type of Medium: Electronic Resource
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  • 21
    Electronic Resource
    Electronic Resource
    Berlin : Wiley-Blackwell
    Acta Biotechnologica 20 (2000), S. 187-187 
    ISSN: 0138-4988
    Keywords: Life Sciences ; Life Sciences (general)
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Process Engineering, Biotechnology, Nutrition Technology
    Type of Medium: Electronic Resource
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  • 22
    Electronic Resource
    Electronic Resource
    Berlin : Wiley-Blackwell
    Acta Biotechnologica 20 (2000), S. 189-201 
    ISSN: 0138-4988
    Keywords: Life Sciences ; Life Sciences (general)
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Process Engineering, Biotechnology, Nutrition Technology
    Notes: Desulfovibrio vulgaris strain PY1 was isolated from a 3-chlorobenzoic acid (3CBA) degrading anaerobic enrichment culture, using anaerobic Percoll density centrifugation. When grown on pyruvate (20 mM), in the absence of sulphate and under strict anaerobic conditions, this organism converted not only the co-substrates benzoate (BA), 3-amino-BA and 3CBA to the corresponding alcohols but also ten other different halogenated benzoic acids, viz., 4-Cl-, 3-Br-, 4-Br-, 3-I-, 3-F-, 4-F-, 2,4-di-Cl-, 2,5-di-Cl-, 3,4-di-Cl- and 3,5-di-Cl-BA. This was verfied with HPLC and GC/MS spectrometric analyses. The yields of the co-substrate converted after 30 days of growth were between 20% and 88%, depending on the compounds which had been added at initial concentrations of 500 μM. Sulphate, sulphite, thiosulphate and disulphite inhibited the formation of 3-Cl-benzyl alcohol (3CBOH), i.e. a 97 to 99% inhibition, and nitrate and sulphur had no effect (a 7-10% inhibition). In cell-free extracts, the reduction of 3CBA to 3CBOH required strict anaerobic conditions, pyruvate or H2 as electron donors and the addition of methylviologen (MV), FAD, FMN or ferredoxin as electron carriers. The specific activity of the reduction of 3CBA to 3CBOH in crude extract was 5.3 nmol/(mg protein min). The reaction was not inhibited by additions of sulphate or sulphite (5 mM), but was completely inhibited at concentrations of 10 mM 3CBA or 50 mM BA. A carboxylic acid reductase (aldehyde dehydrogenase), which acted on non-activated 3CBA and was responsible for the reduction of 3CBA to 3-Cl-benzaldehyde, was found in the solube fraction (94% of the total activity). These results demonstrate that strain PY1 was able to effectively reduce a wide range of halogenated benzoic acids to the corresponding alcohols.
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  • 23
    ISSN: 0138-4988
    Keywords: Life Sciences ; Life Sciences (general)
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Process Engineering, Biotechnology, Nutrition Technology
    Type of Medium: Electronic Resource
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  • 24
    Electronic Resource
    Electronic Resource
    Berlin : Wiley-Blackwell
    Acta Biotechnologica 20 (2000), S. 219-233 
    ISSN: 0138-4988
    Keywords: Life Sciences ; Life Sciences (general)
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Process Engineering, Biotechnology, Nutrition Technology
    Notes: The GRAM-positive bacterium Rhodococcus erythropolis K2-3 and the GRAM-negative Ochrobactrum anthropi K2-14 are capable of synergistically degrading 4-(2,4-dichlorophenoxy)butyric acid (2,4-DB). The two strais execute this task in a symbiotic manner, but the nature of the interaction involved in the degradation is only partially understood as yet. An essential first step in elucidating the interaction is to be able to monitor the two strans separately, at the cellular level, within mixed populations. Therefore a method exploiting fluorescently labelled lectin probes was developed. Since Concanavalin A (Con A) binds specifically to R. erythropolis K2-3, it was selected and linked to the fluoresent dye Bodipy 630/650, which has an excitation maximum in the red part of the visible light spectrum. Forward light scatter (FSC) and DNA fluorescence from both strains were also measured to obtain simultaneous information about their physiological states. The three parameters were conveniently monitored by dual and triple excitation flow cytometry in conjunction with double fluorescent staining techniques. In addition, the strains were identified using an epifluorescence microscope. These techniques were found powerful tools for the population analysis of this mixed bacterial system.
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  • 25
    Electronic Resource
    Electronic Resource
    Berlin : Wiley-Blackwell
    Acta Biotechnologica 20 (2000), S. 275-288 
    ISSN: 0138-4988
    Keywords: Life Sciences ; Life Sciences (general)
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Process Engineering, Biotechnology, Nutrition Technology
    Notes: The purpose and scope of this article is to introduce capable zeolites into downstream processing of natural compounds, especially flavour compounds like 2,5-dimethyl-4-hydroxy-3(2H)-furan-3-one (Furaneol®Furaeol is a registered trademark of FIRMENICH, Ch). The synthesis and the recovery of Furaneol from L-rhamnose are presented. Therefore adsorption isotherms of the zeolites ZSM5 and DAY with varying modules have been determined and adsorption experiments using model and reaction mixtures of Furaneol synthesis were performed and will be discussed.
    Additional Material: 11 Ill.
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  • 26
    Electronic Resource
    Electronic Resource
    Berlin : Wiley-Blackwell
    Acta Biotechnologica 20 (2000), S. 334-334 
    ISSN: 0138-4988
    Keywords: Life Sciences ; Life Sciences (general)
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Process Engineering, Biotechnology, Nutrition Technology
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  • 27
    ISSN: 0138-4988
    Keywords: Life Sciences ; Life Sciences (general)
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Process Engineering, Biotechnology, Nutrition Technology
    Notes: The impact of hydrocarbon remediation on several enzyme activities (catalase, dehydrogenase, lipase, protease, urease, alkaline phosphomonoesterase, fluorescein diacetate hydrolysis) and microbial properties (biomass-C, respiration, N-mineralization, qCO2, microbial counts) was evaluated in a laboratory study over a period of 10 weeks. A pristine soil was contaminated with diesel oil (10 mg/g soil) or with a mixture of phenanthrene and naphthalene (total amount 1 mg/g soil) and supplemented with inorganic nutrients to give a C:N ratio of 20:1. The corresponding controls consisted of uncontaminated nutrient-supplemented soil. Oil contamination caused a significant initial increase of all biological parameters measured. In the presence of PAHs, biomass-C, respiration, protease activity and heterotrophic counts were significantly enhanced, while urease activity was depressed. N-mineralization was initially, however, reversibly inhibited in the presence of oil and PAHs.The measured parameters behaved differently over time: Biomass-C, respiration and alkaline phosphomonoesterase activity reached a maximum activity after about 2-5 weeks, corresponding to the period during which the majority of hydrocarbons disappeared, and declined thereafter to the background level. Activities of catalase and dehydrogenase also followed this pattern, however, were characterized by fluctuations. Activities of lipase, protease, urease and fluorescein diacetate hydrolysis increased and remained almost constant throughout the incubation period.
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  • 28
    Electronic Resource
    Electronic Resource
    Berlin : Wiley-Blackwell
    Acta Biotechnologica 20 (2000), S. 351-368 
    ISSN: 0138-4988
    Keywords: Life Sciences ; Life Sciences (general)
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Process Engineering, Biotechnology, Nutrition Technology
    Notes: The action resonance theory (ART), a hypothesis based on a logical extension of EINSTEIN's theory of Brownian movement, suggests that the genotype × environment interaction can be modelled as forceful encounters of the gene-products of an organism with its environment. This model has implications for molecular and cell biology, morphogenesis, evolutionary development via mutation, the mechanism of natural selection and overall function of ecosystems, extending SCHRÖDINGER's programme for molecular biology. Action, a thermodynamic property with the same physical dimensions as angular momentum and PLANCK's quantum of action, is proposed to be reversibly generated as a result of the molecular exchange of quanta, which become resonant at equilibrium, corresponding to an optimum degree of entropy and action for living systems. Because the theory can potentially predict solutions to unsolved problems such as the folding of proteins it has strong implications for successful genetic modification of organisms and for biotechnology in general; the design of a programme of research to test this theory is proposed. A key element in this research programme, improving productivity and sustainability, would be the need to select genetically modified strains in the ecological environment or niche in which they are required to function.
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  • 29
    ISSN: 0138-4988
    Keywords: Life Sciences ; Life Sciences (general)
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Process Engineering, Biotechnology, Nutrition Technology
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  • 30
    Electronic Resource
    Electronic Resource
    Berlin : Wiley-Blackwell
    Acta Biotechnologica 20 (2000), S. 53-64 
    ISSN: 0138-4988
    Keywords: Life Sciences ; Life Sciences (general)
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Process Engineering, Biotechnology, Nutrition Technology
    Notes: An advanced primary treatment process for a municipal waste water was systematically studied, using a bio-flocculation-adsorption, sedimentation and stabilzation process (BSS). It was shown that the organic removal efficiency was higher than that of the traditional primary treatment processes but lower than that of the traditional secondary treatment processes. Both adsorption and bio-flocculation played an important role in the removal of pollutants. The activated sludge within the bio-flocculation-adsorption tank could be considered a bio-flocculent which improved the quality of the effluent from the primary treatment process. As the effluent of the BSS process did not meet the requirements for a typical secondary effluent, the process may be regarded as an advanced (or enhanced) primary treatment process, suitable for waste water containing a high concentration of suspended solids and colloidal particles.
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  • 31
    Electronic Resource
    Electronic Resource
    Berlin : Wiley-Blackwell
    Acta Biotechnologica 20 (2000), S. 41-52 
    ISSN: 0138-4988
    Keywords: Life Sciences ; Life Sciences (general)
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Process Engineering, Biotechnology, Nutrition Technology
    Notes: Studies were carried out to evaluate the feasibility of using coffee industry residues, viz. coffee husk, coffee leaves and spent coffee ground as substrates in solid state fermentation (SSF) to cultivate edible mushrooms Pleurotus. Eight strains of Pleurotus ostreatus and two strains of Pleurotus sajor-caju were screened on a medium prepared from aqueous extract of coffee husk and agar. Based on best mycelial growth (9.68 mm/day) and biomass production (43.4 mg/plate in 9 days at 24°C), the strain P. ostreatus LPB 09 was selected for detailed studies. SSF was carried out using these substrates under different moisture conditions (45-75%) and spawn rates (2.5-25%). In general, although a 25% spawn rate appeared superior, the 10% spawn rate was recommended for all the three substrates in view of the process economics, as there was not any significant difference in the increase with 10 to 15%. The ideal moisture content for mycelial growth was 60-65% for coffee husk and spent coffee ground, and 60-70% for coffee leaves. The biological efficiency (BE), which is defined as the ratio of the weight of fresh fruiting bodies to the weight of dry substrate, multiplied by 100, and which indicates the fructification ability of the fungus for utilizing the substrate, was best with coffee husk. With coffee husk as the substrate, the first fructification occurred after 20 days of inoculation, and the biological efficiency reached about 97% after 60 days. When coffee leaves were used as the substrate, no fructification was observed even upon prolonged cultivation. With spent ground as the substrate, the first fructification occurred 23 days after inoculation and the biological efficiency reached about 90% in 50 days. There was a significant decrease in the caffeine and tannin contents (61 and 79%, respectively) of coffee husk after 60 days. It was remarkable to observe that caffeine was adsorbed onto the fruiting body (0.157%), indicating that it was not completely degraded by the fungal culture. However, no tannins were found in the fruiting body, indicating that the fungal strain was capable of degrading them. The results showed the feasibility of using coffee husk and spent coffee ground as substrates without any pre-treatment for the cultivation of edible fungi in SSF, and provided one of the first steps towards an economical utilization of these otherwise unutilized or poorly utilized residues.
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  • 32
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    Berlin : Wiley-Blackwell
    Acta Biotechnologica 20 (2000), S. 65-65 
    ISSN: 0138-4988
    Keywords: Life Sciences ; Life Sciences (general)
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Process Engineering, Biotechnology, Nutrition Technology
    Type of Medium: Electronic Resource
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  • 33
    ISSN: 0138-4988
    Keywords: Life Sciences ; Life Sciences (general)
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Process Engineering, Biotechnology, Nutrition Technology
    Notes: A fermentation process for manufacturing 1,4-piperazinium-(L,L)-dilactate from renewable raw materials and a method for processing this product into L,L-dilactide are described. Lactic acid fermentation with Lactobacillus paracasei was modified in such a way that pH control occurred by using an aqueous solution of piperazine as a correcting agent instead of sodium hydroxide solution. The production of a stoichiometrically composed piperazinium lactate was possible when the pH was 5.0. From 5.0 kg of glucose and 2.15 kg of piperazine, 6.65 kg of 1,4-piperazinium-(L,L)-dilactate were formed in the fermentation process. Separation from fermentation broth, purification and concentration of the product in aqueous solutions were carried out by means of ultrafiltration, nanofiltration and electrodialysis. Total product retention by the membranes used was about 33%. The crystalline salt was obtained by vacuum evaporation. Processing of the 1,4-piperazinium-(L,L)-dilactate into L,L-dilactide was performed in a special glass reactor. A product yield of 70% was achieved. The purified product was characterized by elementary analysis, as well as solubility behaviour, polarity and spectroscopic data. An overall process consisting of the stages fermentation, purification and concentration of piperazinium dilactate as well as cyclization of the latter to dilactide is described.
    Additional Material: 9 Ill.
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  • 34
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    Berlin : Wiley-Blackwell
    Acta Biotechnologica 20 (2000) 
    ISSN: 0138-4988
    Keywords: Life Sciences ; Life Sciences (general)
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Process Engineering, Biotechnology, Nutrition Technology
    Type of Medium: Electronic Resource
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  • 35
    ISSN: 0138-4988
    Keywords: Life Sciences ; Life Sciences (general)
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Process Engineering, Biotechnology, Nutrition Technology
    Notes: Continuous counter-current chromatographic processes have been successfully used in the petrochemical and sugar industry over the last 30 years. Only recently has simulated moving bed (SMB)-technology attracted widespread interest in the pharmaceutical industry, mainly as a very efficient system for chromatographic enantioseparation. The application of this technique to the downstream processing of biotechnological products requires some specific changes to meet the special demands of bioproduct isolation. Production processes are set up on an multi-ton scale, for example, for the purification of fructose with both yield and purity higher than 90%. Examples for other mono- and oligosaccharides are reported. In the purification of fatty acids or fat soluble vitamins, SMB technology under supercritical fluid conditions gives additional benefits and increases the productivity by a factor of four when a pressure gradient is applied. Another field of operation is the isolation of drug compounds from natural sources where different batch- and SMB-chromatographic steps could be successfully combined. First examples are reported for cyclosporine A and paclitaxel isolation. Finally, step-gradient elution modes can be used continuously, as demonstrated for the isolation of monoclonal antibodies.
    Additional Material: 6 Ill.
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  • 36
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    Berlin : Wiley-Blackwell
    Acta Biotechnologica 20 (2000), S. 235-274 
    ISSN: 0138-4988
    Keywords: Life Sciences ; Life Sciences (general)
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Process Engineering, Biotechnology, Nutrition Technology
    Notes: A quite unconventional, innovative scientific methodology called “macroscopic pattern analysis” is presented in this paper. This approach is more adequate in the case of complex systems than the well-known microscopic, mechanistic approach. Complex systems are not only attracting more engineering interest, but their scientific treatment is increasingly wanted by society due to the manifold problems in Earth's ecosphere. The macroscopic pattern approach will be explained in depth and illustrated in some case studies from the ecosphere (sustainability, hurricanes and avalanches), where nature serves as a teacher for the solution of the sustainability problem. Then, a series of case studies on macropatterns are described showing the problem-solving capacity for anthropo- and technosphere: sustainability in society with an index of sustainability, the eco-social market economy with eco-tech as an instrument, biokinetics, bioreactor mixing and integrated bioprocessing with models, design of cars and houses and even quality of life as an attempt to quantify macropatterns.The innovations are briefly compared in their problem-solving capacity with known approaches such as the microscopic method in science, technology and society (free market economy), including the evaluation of other indices and cleaner production, industrial ecology and zero emission initiative. Finally, a deeper integration of sciences, ethics, arts and nature will be introduced based on the vision with macroscopic pattern analysis, where the different domains of human life are integratable to effect a reconciliation.
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  • 37
    ISSN: 0138-4988
    Keywords: Life Sciences ; Life Sciences (general)
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Process Engineering, Biotechnology, Nutrition Technology
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  • 38
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    Berlin : Wiley-Blackwell
    Acta Biotechnologica 20 (2000), S. 87-96 
    ISSN: 0138-4988
    Keywords: Life Sciences ; Life Sciences (general)
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Process Engineering, Biotechnology, Nutrition Technology
    Notes: Preliminary results on the novel use of the bacterium Thiobacillus ferrooxidans (ATCCJ 3598 and ATCC33020) for the micro-machining (or biomachinig) of metals are reported. Biomachning is a controlled microbiological process to selectively form microstrucutures on a metal work-piece by metal removal (or dissolution) using microorganisms. Applying copper and mild steel as work-pieces, it was shown that the mass removed increased proportionately with machining time. In another experiment, the work-pieces were coated with organic photo-resistive materials to mask (i.e. protect) certain regions of the metlas, thereby defining the microstructure to be formed. The unmasked regions were successfully biomachined; the final machined profile was shown to be similar to the coating image on the original metal. Although biomachining proceeded at a slower rate than chemical machining, the undesired leaching of the metal in the region under the masked area (termed undercutting) was not as severely encountered when compared with the latter. This work demonstrates the potential use of microorganisms for the biomachining of metals. As a “green process”, the innovative use of T. ferrooxidans for the micro-machining of metals opens up the possibility of biomachining as an alternative to conventional metal processing.
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  • 39
    ISSN: 0138-4988
    Keywords: Life Sciences ; Life Sciences (general)
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Process Engineering, Biotechnology, Nutrition Technology
    Notes: The increasing requirements in wastewater treatment have led to the development of new wastewater treatment processes based on the know-how and experience in reaction and process engineering of the chemical industry. Due to their compactness, closed operation and high flexibility, these new processes show a large potential for process integration and significant cost reduction in particular for highly polluted industrial wastewaters.This paper discusses the HCR (high-performance compact reactor) - process, developed at the Mass Transfer Laboratory of the Technical University of Clausthal within the last decade. This process has been realized in more than 30 technical applications with a volume loading of up to 70 kg COD/m3 d and an energy consumption of about 0.4 kWh per kg CODelim.
    Additional Material: 10 Ill.
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  • 40
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    Berlin : Wiley-Blackwell
    Acta Biotechnologica 20 (2000), S. 203-218 
    ISSN: 0138-4988
    Keywords: Life Sciences ; Life Sciences (general)
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Process Engineering, Biotechnology, Nutrition Technology
    Notes: The recent upsurge in information technology has provided the international community with an easy access to professional journals (e.g. Electronic Journal of Biotechnology at http://www.ejb.org; etc.), discussion groups (e.g. bioenergy@cret.org; digestion@crest.org; etc.) and recently to electronic international conferences (e.g. ICIBS; http://www.cid.harvard.edu/cidbiotech, etc.) as well as a series of biotechnological information material (e.g. http://www.psrast.org, etc.) to stay in contact and receive up-to-date information in biotechnology. There is no doubt that this new technology will be more cost effective in future and reach more people in communities around the globe.This review reports on one such an electronic conference aiming at bridging the communication gap between developed and developing countries. This conference dealt with integrated biosystems and has provided an excellent forum for more than 100 active participants from all regions of the world. As has been demonstrated in this review, the conference was able to show the very different approaches towards the use of biotechnology in developed and developing countries, cold and tropical climate regions owing to their different ecological, economical and societal problems. It also demonstrated very clearly that the field of molecular genetics and/or genetic engineering is not a priority issue in developing countries, but rather the need for clean technologies, multiproduct formation through socio-economic integrated biosystems, e.g. incorporating microbial waste management into agro-industries, in human activities and their roles in creating better health conditions, a better environment and sustain development.It is hoped that this review will lead to a greater use of the electronic facilities available to inform and educate both the northern and the southern communities more readily of their needs and requirements to improve understanding and efforts for a sustainable future.
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  • 41
    ISSN: 0138-4988
    Keywords: Life Sciences ; Life Sciences (general)
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Process Engineering, Biotechnology, Nutrition Technology
    Notes: Because of the growing utilization of renewable raw materials, the technical use of lignocellulosic fibres from wood and other annual plant materials is becoming increasingly important. The conventional production process of fibreboards is characterized by high-energy consumption and use of ecologically insecure synthetic lesins. Approximately 40 to 45% of the total energy expenditure are used for the thermo-mechanical pulping. Because of high plastication temperatures, an inactive lignin crust on the fibre surface is formed. For that reason, for glueing of the fibres, urea formaldehyde and melamin resins are usually used. The costs for the resin amount to approximately 50% of the entire material costs. In addition, environmental problems are caused. The aim of our investigation is the reduction of energy and resin consumption by enzymatic modification of wood chips and the enzymatic activation of the inherent bonding strength of the material. The first industrial use of fungi for the modification of wood was in the production of “Myco wood”. Pleurothus ostreatus and Trametes versicolor were applied for nonsterile delignification of beech wood. The present investigation of the authors deals with the mycological pre-treatment of wood chips in order to reduce the energy consumption during wood pulping. The screening results favour the brown rotter Gleophyllum trabeum for pinewood (Pinus silvestris) and the white rotter Trametes hirsuta for beech (Fagus silvatica). Both species show resistance against mould fungi. The use of submerged inoculum of these fungi has the advantage over wheat inoculum that the lag phase is less than 12 hours and that the addition of nutrients or fungicides is not necessary. Short-time wood chip incubation results in a 40% decrease of energy consumption during thermo-mechanical pulping and in improved fibreboard properties. Lignin reduction could not be determined by gravimetrical and x-ray microanalysis.Comparative investigations of fibre incubation using laccase, a submerged culture of Trametes versicolor and rape straw fibres show a high increase in bending and tensile strength and an improvement in the hygroscopic properties of glue-free fibre boards for the last two incubation kinds. Similar effects have been obtained incubating pine wood fibres for the production of fibre sheets with enzyme medium of Trichoderma reseei.
    Additional Material: 4 Ill.
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  • 42
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    Berlin : Wiley-Blackwell
    Acta Biotechnologica 20 (2000), S. 335-350 
    ISSN: 0138-4988
    Keywords: Life Sciences ; Life Sciences (general)
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Process Engineering, Biotechnology, Nutrition Technology
    Notes: During the 20th century, important relationships developed between the oil industry and both microbiological and biotechnological research. Basic microbiological research has played an important role in both the exploration and production sectors of the oil industry, but as the maturity of the industry has progressed, such contributions have been relegated with respect to their importance. With respect to refining and petrochemicals manufacture, process routes have been extensively researched, but only rarely have the biotechnological solutions developed satisfied the economic criteria that resulted in major investment. In fact, situations exist where investment has occurred, but project life was unrealistically short, suggesting a need for extreme caution when evaluating biotechnological processes for the oil industry. However, as far as engineered processes for both biotreatment and bioremediation are concerned, the fundamental research that has underpinned other areas of hydrocarbon microbiology will finally prove to be of both technical and economic value, in ensuring that the essential needs of treatment, rather than disposal, and restoration, rather than environmental destruction, can be satisfied by the oil and other industries involved in both geochemical manipulation and natural resource exploitation.
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  • 43
    ISSN: 0138-4988
    Keywords: Life Sciences ; Life Sciences (general)
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Process Engineering, Biotechnology, Nutrition Technology
    Notes: The influence of different growth-limiting factors - namely the sources of carbon, nitrogen and phosphorus and the dilution (growth) rate - on the ice-nucleation activity of Pseudomonas syringe CCM 4073 was studied. A higher ice-nucleation activity was observed at a lower dilution (growth) rate (D = 0.1 h-1) than at a higher dilution (growth) rate (D = 0.3 h-1). Remarkable differences in ice-nucleation activity were found in its dependence on the growth-limiting factor. The highest ice-nucleation activity was observed under carbon limitation (T90 = -2.7°C), a medium activity under nitrogen limitation (T90 = -5°C) and lowest activity under phosphorus limitation (T90 = -12.3°C). After the addition of excess nitrogen or phosphorus to steady-state cultures, the ice-nucleation activity was restored.
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  • 44
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    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 35 (1989), S. 125-139 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A close scrutiny of the relationship between geometric constraints and motion in a system of water molecules allows the prediction of a role of solvent dynamics in the solvent-mediated interaction between two solutes and between different parts of one solute. The predicted mechanism is cooperative, and its operation is widely supported by experiments (not only by our group) in which solvent dynamics were modulated by isotopic or cosolvent perturbations. More recent experimental work by our group and simulation work of MCY water by Fornili et al, strengthens this evidence and visualizes how an immobilized water molecule can “seed” or “pin” a high-connectivity patch of H bonds. Involvement of the mechanism in pattern-specific, solvent-mediated driving forces of significant size (additional to those due to electrostatic recognition determinants) and in functional proton-transfer is inferred from available evidence.
    Additional Material: 7 Ill.
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  • 45
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    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 35 (1989), S. 141-151 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A complete understanding of the role of carbohydrates in biological systems is to a large extent dependent on the information available about the equilibrium mixture and about the preferred conformation of the carbohydrate molecules in solution. The conformational analysis offers a tool which can determine all possible conformations which influence the solution behavior of carbohydrates.This paper attempts to survey the progress in the theoretical conformational analysis of saccharides in solution. The conformational analysis will be discussed in detail both with respect to the strategy for the investigation of conformational properties but also with regard to the quality of the method used for calculations of the energy of the isolated molecule and free energy of solvation.Finally, examples will be given to illustrate how the methods of conformational analysis can be used to estimate the solution behavior of cyclic model compounds of carbohydrates 2-methoxytetrahydropyran, monosaccharide D-glucopyranose, and two disaccharides; β-maltose and β-cellobiose.
    Additional Material: 5 Ill.
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  • 46
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    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 35 (1989), S. 153-165 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The effects of a proximate condensed environment as the solvent and cellular structured patterns (biopolymers, membranes, etc.) play an important role in determination of the courses of molecular processes in biology. We present here the background of methods developed for such an environmental effects estimation combining the continuum and discrete models. Their applications within theoretical studies into the mechanisms of carcinogenic action of alkylating N-nitrosocompounds are shown. The results given cover four different areas, namely the quantitative structure-activity relationship, mechanistic studies into their metabolic activation reactions, interactions of the ultimate carcinogens with DNA, and finally their genetic consequences.
    Additional Material: 2 Ill.
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  • 47
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    International Journal of Quantum Chemistry 35 (1989), S. 167-180 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: There are significant differences between the conditions for chemical and biochemical reactivity. There-fore, models for treating chemical reactions are mostly not suitable for investigating interactions and transformations of bio(macro)molecules. Common features of numerous processes occurring in vivo and in vitro (such as the role of water, ions, and colloids and the significance of Helmholtz energy surfaces) are outlined. Some characteristics of a model suitable for studying van der Waals interactions between biomacromolecules, based on Brownian dynamics and the Lifshitz theory, are described.
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  • 48
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    International Journal of Quantum Chemistry 35 (1989), S. 215-221 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Additional Material: 3 Ill.
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  • 49
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    International Journal of Quantum Chemistry 35 (1989), S. 241-252 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Additional Material: 4 Ill.
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  • 50
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    International Journal of Quantum Chemistry 35 (1989), S. 223-239 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Recent studies performed in our group on a classical problem of quantum chemistry, with strong implications for theoretical biochemistry and pharmacology, are here summarized. Ab initio descriptions of noncovalent interactions, and in particular H bonds and acid-base couples, have been reexamined using as novel tools the decomposition of ΔE with the inclusion of CP corrections and a further decomposition of the ΔE components into group contributions. Some results of systematic analyses performed over H-bonded dimers are reported, supplemented by a successful application of this approach to a problem of noticeable economic importance (the identification of catalysts for the industrial synthesis of tensioactives). A new feature, presented here for the first time, is the extension of the CP-corrected decomposition of ΔE to bimolecular interactions in solution.
    Additional Material: 8 Ill.
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  • 51
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    International Journal of Quantum Chemistry 35 (1989) 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
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  • 52
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    International Journal of Quantum Chemistry 35 (1989), S. 425-432 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: One of possible approaches to the CI method is based on Boys bonded functions which can be generated in a systematic way forming an independent set of high internal symmetry. The main disadvantage of bonded functions is their nonorthogonality. In this paper a scheme is proposed for passing to orthogonalized set of bonded functions together with the appropriate algorithm for the transformation of the energy matrix H. The orthogonalization matrices are shown to reflect high symmetry of the canonical set of bonded functions, and in what follows they can be defined by short vectors. Moreover, the orthogonalization transformation can be handled in a blockwise manner.
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  • 53
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    International Journal of Quantum Chemistry 35 (1989), S. 433-439 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: We show that even when the nuclear motion is quantum mechanically described, the energy of a molecular state can be exactly expressed as a sum of terms, each one related to a nuclei of the molecule. This is a generalization of a similar result obtained by Politzer and Parr for the case in which the nuclei are in fixed positions. In fact, the nuclear motion is exactly taken into account through a modified screening function derivative evaluated on each nucleus of the molecule. We discuss how the screening function derivatives corresponding to the fixed nuclei case relate to those which take into account the nuclear motion. A simple relation between these two arises in the so-called crude Börn-Oppenheimer approximation.
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  • 54
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    International Journal of Quantum Chemistry 35 (1989), S. 461-470 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A combinatorial derivation of the product of the class of three cycles, [(1)N-3(3)]N with an arbitrary class operator of the symmetric group SN is presented. The form of this result suggests a conjecture concerning the expression of the general class operator product in terms of a relatively small number of reduced class coefficients. The conjecture is applied to the determination of the products of [(1)N-4(4)]N, [(1)N-4(2)2]N, and [(1)N-5(5)]N with arbitrary class operators. General expressions for the reduced class coefficients of the simplest type are obtained.
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  • 55
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    International Journal of Quantum Chemistry 35 (1989), S. 471-481 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: An interaction range analysis of electronic structures has been developed with density matrix approximation techniques. A successive error analysis of electronic interaction of differing ranges reveals clear pattrns. Aromatic hydrocarbons and heterocycles are used as examples. The developed technique is proposed to be used as an illustrative tool for the description of delocalization and as a guide for studies where delocalized systems are modeled by small subsystems.
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  • 56
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Structural parameters of a set of five thiocarbonyl molecules in the lowest nπ* states are calculated by using a generalized orbital optimization algorithm (a variant of the orthogonal gradient method) in an INDO MCSCF framework. Transition energies, singlet-triplet splittings, planar inversion barriers, and dipole moments in nπ* states of different spin multiplicities are reported. Predicted structural features agree reasonably well with available experimental or theoretical data. Some interesting trends are noted in the computed inversion barrier heights, singlet-triplet splittings, and dipole moments in nπ* states.
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  • 57
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    International Journal of Quantum Chemistry 35 (1989), S. 513-518 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The local energy is examined as an indicator of the accuracy of approximate wave functions for the ground state of helium. It is observed that at a given point (1) an inaccurate local energy may or may not correspond to an inaccurate value of the wave function or probability density, but (2) a value of the local energy within 0.1 a.u. of the ground-state energy corresponds to a value of the approximate wave function or probability density within about 10% of that for the ground-state wave function.
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  • 58
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    International Journal of Quantum Chemistry 35 (1989), S. 519-549 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The contributions of the triple and quadruple excitations to the fifth-order perturbation energy for the perturbation configuration interaction using localized orbitals (PCILO) method are derived. This completes the development of a fifth-order constant denominator perturbation theory initiated in a previous paper [5] with the single and double excitations. This theory is tested on molecules containing strained ring geometries, stretched bonds, strongly polarized bonds, and delocalized pi systems: cases where the starting zero order reference wave function poorly describes the system. Although the perturbation expansions turn out to be slowly convergent, the Padé approximant taken from an energy series which itself is constructed from Padé approximants provides results accurate to within a few kilocalories/mole of benchmark calculations. Computational times as in the original PCILO procedure remain proportional to N3, where N is the number of bonds.
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  • 59
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    International Journal of Quantum Chemistry 35 (1989), S. 551-566 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The explicit formulas for the evaluation of the Hamiltonian matrix elements are presented. The calculation of the integral coefficients is independent of both the nature of the orbitals and th spin coupling schemes. It is fully automatic and only dependent on the number of doubly and singly occupied orbitals. Further-more, the symmetric group representation matrices are not needed, and the N! problem can be avoided.
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  • 60
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    International Journal of Quantum Chemistry 35 (1989), S. 567-575 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A configuration-averaged Fock (CAHF) operator is developed within the restricted open-shell formulation (ROHF) for the case of any number of open-shell orbitals containing any number of electrons. The resulting orbitals and energies should be useful for those cases where there is a great degeneracy of states, either preventing self-consistent field convergence, or negating the value of a pure state description itself. This procedure is compared with the hyper-Hartree-Fock method of Slater and the grand canonical Hartree-Fock ansatz of Abdulnar, Linderberg, Öhrn, and Thulstrup.
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  • 61
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    International Journal of Quantum Chemistry 35 (1989), S. 577-580 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Additional Material: 1 Ill.
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  • 62
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    International Journal of Quantum Chemistry 35 (1989), S. 581-581 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
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  • 63
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    International Journal of Quantum Chemistry 35 (1989), S. 585-592 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A new unitary operator U, which can transform the Fock space of a three-dimensional isotropic harmonic oscillator into the space in which the Hamiltion of three coupled oscillators is diagonized, is found. The coordinate representation of U is presented and is used to directly derive the wave function of the energy eigenstate of the coupled oscillators.
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  • 64
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    International Journal of Quantum Chemistry 35 (1989), S. 593-612 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A practical method for generating irreducible matrix reps of point groups and a concise formula about projection operators are proposed. By using this formula as well as versatile classification schemes, the symmetry adaptation of a many-electron system is simplified. A unified algorithm and program of symmetry adaptation of spin-free space have been developed.
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  • 65
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    International Journal of Quantum Chemistry 35 (1989), S. 613-628 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: We describe how the local equilibrium electronic structure in a large system can be determined by using the recursion method of Haydock. By applying this method to the polyacetylene molecule, the energies of each atomic site and the forces acting on each bond are estimated and the equilibrium structure near the end of polyacetylene is determined. It is found out that the degree of localization of π electrons and the bond length alternation become stronger near the end of the polyacetylene molecule.
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  • 66
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    International Journal of Quantum Chemistry 35 (1989), S. 679-685 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The self-consistent multiple scattering Xα (MSXα) method is used to arrive at the electronic structure of a helium-trapped vacancy in aluminum using a cluster model. The calculated orbital energies, electron density, and charge distributions are compared with the available theoretical results. It is shown that helium trapping causes the reshuffling and upward movement of the cluster levels (with vacancy).
    Additional Material: 2 Ill.
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  • 67
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    International Journal of Quantum Chemistry 35 (1989), S. 665-677 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: N-Nitrosamines are believed to act as carcinogens by alkylating DNA in their ultimate carcinogenic forms which are produced by metabolic activation. Alkylation at certain oxygen sites in DNA, described as “promutagenic,” appears to be of particular significance for mutagenesis and cancer, as indicated by experimental findings. This theoretical study deals with two factors involved in the alkylation of these promutagenic oxygen sites by N-nitrosamine ultimate carcinogens. The first is the competition between alkylation at the promutagenic O6-guanine and O4-thymine sites and that at the nonmutagenic N7-guanine site, which is here related to the degree of participation of cationic ultimate carcinogens as compared with neutral ultimate carcinogens. Parent dialkylnitrosamines are classified structurally according to their degree of cationic ultimate carcinogen participation and preference for promutagenic alkylation. The second factor is the thermodynamic facileness of alkylation at the O6-guanine and O4-thymine sites. Heats of alkylation by candidate ultimate carcinogens are calculated here for numerous parent dialkylnitrosamines. Finally, these two factors are jointly considered in an attempt to correlate them with experimental carcinogenic potency of the parent nitrosamines. Out of the patterns of correlation observed, light is shed on mechanistic factors likely to be involved in the modulation of parent carcinogenic potency.
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  • 68
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    International Journal of Quantum Chemistry 35 (1989) 
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    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
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  • 69
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    International Journal of Quantum Chemistry 35 (1989), S. 687-700 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: We consider the Hückel approximation to the π-electron spectrum of molecules which are built by linking a number of identical fragments to a central atom in an identical manner. The Hückel matrix H of the composite molecule (or equivalently the adjacency matrix of the molecular graph) is simply related to the Hückel matrix h of the fragment and a vector \documentclass{article}\pagestyle{empty}\begin{document}$ vec{f} $\end{document} which encodes the bonding of a fragment to the central atom. The eigenvalues and eigenvectors of H are obtained from those of h. The orbitals of the composite molecule are of three types: (1) a molecular orbital of the fragment localized on one of the fragments, (2) a molecular orbital of the fragment spread over more than one fragment, and (3) orbitals spread over the entire molecule including the central atom. The orbital energies Λ of the first two types of orbitals are same as the orbital energies λ of the fragment. Energies of the third type of orbitals separate a subset of orbital energies of the fragment and, barring accidental degeneracy, they are distinct from all orbital energies of the fragment. It is only through the third type of orbitals that the composite molecule manifests itself as a new entity rather than an aggregate of noninteracting fragments. It is shown that the graph group of H fails to explain its degeneracy if any eigenvector of the subgraph, not orthogonal to the connection vector \documentclass{article}\pagestyle{empty}\begin{document}$ vec{f} $\end{document}, belongs to a degenerate manifold of h. This solves a long-standing puzzle regarding degeneracy in the Hückel spectrum of triphenylmethyl.
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  • 70
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    International Journal of Quantum Chemistry 35 (1989), S. 801-811 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Some aspects of R matrix theory that derive from a finite element method implementation of a hyperspherical coordinate formulation of the quantum mechanical three-body problem are analyzed with a view of designing suitable algorithms. Propagation of the R matrix from a hyperspherical surface to asymptotically appropriate wave fronts is given special attention.
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  • 71
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    International Journal of Quantum Chemistry 35 (1989), S. 887-893 
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    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: New solutions for reaction-diffusion equations, called singletons and polytons, are found to be of fundamental significance. They exhibit properties of self-formation. In the presence of nonlinear saturation effects their evolutions in time have pronounced maxima. Information about details of an initial spatial distribution is found to be carried along in time with the dynamic process of forming a growing singleton and to be restored at a later stage.
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  • 72
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    International Journal of Quantum Chemistry 36 (1989), S. 1-3 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
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  • 73
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    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Compton spectra excited by 241Am radiation have been measured on thin single-crystal slices with the scattering vector oriented parallel and perpendicular to the pair of hydrogen bonds in the (HCO3)22- dimers as well as to the plane of the dimers. the reciprocal form factors extracted from the spectra are strongly anisotropic with two extra zero passages in the direction of the hydrogen bonds. the results are in very satisfactory agreement with theoretical data that are calculated for the dimer with and without additional point charges simulating the neighboring ions in the crystal. The calculations have been done with Gaussian basis sets of double-zeta quality within the Hartree-Fock approximation. The theoretical reciprocal form factors of the monomer HCO3- and the dimer show only small differences in the directions perpendicular to the hydrogen bonds, whereas the differences in the hydrogen bond direction are remarkable and account for the experimentally observed features. In comparison to this effect the influence of the neighboring ions by their charges is much smaller, which is even true when taking into account the influence of the neighboring dimers in the crystalline stack in more detail by symmetrical orthogonalization of the combined wave functions. The same orthogonalization procedure applied to a pair of monomers in the spatial arrangement of the dimer yields a reciprocal form factor that in the experimentally reliable range above 1.8 Å accounts for most of the dimerization effect in the direction of the hydrogen bonds. Thus also for this prototype of paired hydrogen bonds (cf., carboxylic acids, DNA, and RNA), it confirms our earlier experimental finding on liquid water now unambiguously, namely that, in the same way as the cohesion in ionic crystals, hydrogen bond formation in bulk matter is distinctly dominated by electrostatic attraction, which is compensated by repulsion owing to the Pauli principle.
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  • 74
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    International Journal of Quantum Chemistry 36 (1989), S. 15-18 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The problem of the validity of the mass-velocity operator in computational quantum chemistry is discussed. The opinion that the mass-velocity operator is incorrect is shown not to be well founded.
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  • 75
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    International Journal of Quantum Chemistry 36 (1989), S. 5-14 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The ab initio calculation has been performed with the addition pathways of HLi and its dimer to acetylene at the RHF/3-21G basis set. It shows that the reaction mechanisms of these two reactions are rather similar. In either of two reaction pathways, there is a meta-stable molecular complex near the isolated reactant state. This kind of addition can be treated approximately as the unimolecular reaction in which the molecular complex rearranges into the product. We have estimated the activation entropies and the statistical A factors of these two reactions by the use of RRKM theory. Frontier molecular orbital analysis of these two transition states reveals their HOMOS to be formed from both HOMO-LUMO and HOMO-HOMO interactions.
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  • 76
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    International Journal of Quantum Chemistry 36 (1989), S. 35-48 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A spin-free polynomial representation of antisymmetrized geminal products is presented for several cases. In particular, products of identical geminals, which possess different spin multiplicity, are considered. The cases of singlet geminals, singlet geminals with one or two triplet geminals coupled to the lowest possible spin multiplet, and triplet geminals coupled to an arbitrary multiplet are considered in detail, and explicit polynomial representation is given.
    Additional Material: 1 Ill.
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  • 77
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    International Journal of Quantum Chemistry 36 (1989), S. 19-33 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A set of 18 aryltriazenes and the antitumor drug DTIC, whose mutagenicity has been determined in the Ames test, has been studied using octanol-water partition coefficients (P) as a measure of relative hydrophobicity and MNDO molecular orbital energies and electron distributions to account for variation in their electronic characteristics. A good structure-activity relationship was found using log P in combination with either εHOMO, or qHOMO, where the latter is defined as the HOMO electron density on N1 of the triazene. The dependence of mutagenicity on hydrophobicity is similar to what had been found earlier by Venger, Hansch, Hatheway, and Amrein [4] for the aryltriazenes alone using σ+ as a descriptor of electronic characteristics. A consistent role for electronic factors is found using σ+, εHOMO and qHOMO, namely, increased mutagenicity is associated with structural variations that increase the electron donating ability of the triazenes.
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  • 78
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    International Journal of Quantum Chemistry 36 (1989), S. 49-60 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A perturbative SCF CI treatment to obtain energy levels of coupled oscillator systems is proposed. The method uses the virtual SCF basis set, and the SCF equations are solved by means of a perturbative treatment that provides the diagonal matrix elements involved in the CI calculation. The off-diagonal matrix elements are calculated using a commutation relationship derived from exact quantum theorems. Numerical results for several systems are obtained and compared with those from others SCF, SCF CI, and variational treatments.
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  • 79
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    International Journal of Quantum Chemistry 36 (1989), S. 61-65 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The Riccati equation is shown to be suitable for obtaining implicit approximate analytic expressions for the eigenvalues of quantum-mechanical systems. The Hamiltonian operator H = (1/2)p2 - (Z/r) + λr2 is used as a test example, and the resulting formulae are modified to deal with the Zeeman effect in hydrogen.
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  • 80
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    International Journal of Quantum Chemistry 36 (1989), S. 67-91 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: In order to apply the TDHF equations in the matrix form we established previously, we conceive a model for which the static Hartree-Fock equations are rigorously solved; so we study problems only linked to the TDHF method, independent of any further approximation (for example, of LCAO type). This model is made of a spherical box containing electrons subject to a particular potential. We solve, numerically, the TDHF equations at different orders, and we calculate the third order hyperpolarizability tensor. We then compare our results with the ones given by a variation-perturbation method.
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  • 81
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    International Journal of Quantum Chemistry 36 (1989) 
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    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
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  • 82
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    International Journal of Quantum Chemistry 36 (1989), S. 119-125 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Static longitudinal polarizabilities αzz and cubic hyperpolarizabilities γzzzz are obtained by the FPT-INDO method for finite chain C4N+2H2N+4 (N = 1-15) models of polydiacetylene and polybutatriene. For the acetylenic structure the onset of saturation first becomes evident at about C14—C18 for the linear polarizability and C22—C26 for the cubic term. The values per C4H2 unit are accurately extrapolated to the infinite chain limit. In the case of the butatrienic structure, no saturation is observed through C54.
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  • 83
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    International Journal of Quantum Chemistry 36 (1989), S. 105-118 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The effect of molecular interaction on the O—H stretching force constant of methanol (MeOH) is reported for its associated species. The various electron donors (D) and acceptors (A) considered include organic molecules such as methanol, dimethylether, acetone, acetonitrile, dimethyl formamide, pyridine, and ions such as F-, Cl-, Li+, and H+. The variation in the O—H stretching force constant of MeO—H…D species on interaction with the electron acceptor such as in the species is explained on the basis of the cooperativity effect. (CE). The effect is discussed in terms of the relationship CE = (ΔF/F) × 100, where ΔF is the reduction is force constant of the hydrogen-bonded O—H stretching mode of the associated methanol species MeOH…D when the lone pair electrons on oxygen of the methanol molecule are involved in hydrogen bonding with A, and F is the hydrogen-bonded O—H stretching force constant of the species when the lone pair electrons are free. The cooperativity effect (CE) is found to increase with increasing electron acceptor and electron donor capacities of A and D. The calculated force constants are compared with the experimental results.
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  • 84
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    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The bivariational Hartree-Fock scheme for a general many-body operator T is discussed with particular reference to the complex symmetric case: T† = T*. It shown that, even in the case when the complex symmetric operator T is real and hence also self-adjoint, the complex symmetric Hartree-Fock scheme does not reduce to the conventional real form, unless one introduces the constraint that the N-dimensional space spanned by the Hartree-Fock functions φ should be stable under complex conjugation, so that φ* = φα. If one omits this constraint, one gets a complex symmetric formulation of the Hartree-Fock scheme for a real N-electron Hamiltonian having the properties H = H* = H†, in which the effective Hamiltonian Heff (1) may have complex eigenvalues εk. By using the method of complex scaling, it is indicated that these complex eigenvalues - at least for certain systems - may be related to the existence of so-called physical resonance states, and a simple example is given. Full details will be given elsewhere.
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  • 85
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    International Journal of Quantum Chemistry 35 (1989) 
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    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
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  • 86
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    International Journal of Quantum Chemistry 35 (1989), S. 1-1 
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    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
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  • 87
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    International Journal of Quantum Chemistry 35 (1989), S. 103-112 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Results of a Monte Carlo simulation of the hydration of caffeine (1,3,7-trimethyl-2,6-dioxipurine) and three different configurations of its stacked dimer are presented. Simulations were performed in a cluster approximation; the system contained 200 water molecules. The nature of the stabilization of caffeine stacking associates in water was considered. A hydrophobic behavior of methyl groups during association of caffeine molecules in water is shown. Results of the simulation of caffeine hydration are compared with experimental data from the study of the system of caffeine-water.
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  • 88
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    International Journal of Quantum Chemistry 35 (1989), S. 91-102 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The conformational properties of some nucleotide sequences result in their ability to bind specifically some ligands or tobe recognized by specific proteins. In order to investigate the dependence of conformational behavior of the DNA duplex on nucleotide sequence, we analyzed the interaction energy of nucleic acid bases as a function of conformational parameters and base sequence. Extended regions of minimum energy values were found for different sequences. Although these regions (valleys) largely overlap, each one shows specificity for a particular sequence. This suggests that a specific pathway of changes in conformational parameters exists for each sequence. the changes may be accompanied by considerable shifts (2-3 Å) of the atom positions and an only slight variation (1-2 kcal/mol) of energy. Even small shifts in other directions can cause a drastic energy increase. For some nucleotide sequences, the energetically preferable conformations are the B-like ones (e.g., ApA, TpA), whereas for others the A-like ones are preferable (e.g., GpG, ApT). IN general, Pyr-Pur sequences have a tendency to a larger τ and smaller H and D than Pur-Pyr sequences. A large body of experimental data on nucleic acid structure in fibers and in solutions can be explained by results obtained.
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  • 89
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    International Journal of Quantum Chemistry 35 (1989), S. 113-124 
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    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A biological system usually operates under nonstable values of relevant parameters, such as pH, temperature, and ionic strength. The question therefore poses whether such fluctations do affect its relevant processes. Experimental studies on the role of random temperature fluctuations on functional encounters of biostructural polymer molecules, and consequent self-assembly of supramolecular structures, have evidenced an additional, noise-induced order of these structures. This type of effect is the result of nonlinearity in physical systems, and the case of a biosystem is especially interesting. As recent experiments have shown, spinodal decomposition resulting from thermodynamic instability may favor the onset of the supramolecular ordering process. If the random fluctuations of temperature are imposed in such conditions of thermodynamic instability, their ordering effect is further enhanced.
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  • 90
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    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 35 (1989), S. 193-203 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Nucleoside antibiotics, which result as a consequence of minor modifications in pyrimidine and purine nucleosides, exhibit a wide variety of antiviral, antibacterial, antitumor, and cancerostatic properties. The conformational properties of a number of these antibiotics have been investigated by using the quantummechanical PCILO method, and the results indicate that the nucleoside antibiotics and their parent nucleosides have very similar conformational preferences. This similarity is strikingly marked in the situations which prevail in an aqueous medium. As a result, these antibiotics easily get incorporated in growing chains of RNA and DNA by mimicking their parent nucleosides and then bring about the inhibition of protein, RNA, or DNA syntheses. The experimental observations corroborate these deductions, and thus a correlation has been obtained between the conformation and the biological activity of nucleoside antibiotics; it is the striking conformational similarity between the nucleoside antibiotics and their parent nucleosides which gives rise to their biological activity. The PCILO investigations carried out on two 3-deazapurine nucleosides demonstrate that the converse of the above correlation also holds true.
    Additional Material: 6 Ill.
    Type of Medium: Electronic Resource
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  • 91
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    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 35 (1989), S. 205-214 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Ab initio, quantum chemical methods have been used to develop an interaction model for the binding of benzoic and salicylic acids and phenols to cyclooxygenase, leading to their antiinflammatory action. The model is based on a regression analysis of the energy of the highest occupied molecular orbital with the potency of the active substances to inhibit prostaglandin production in mouse macrophages and on an analysis of the frontier orbital charge distributions and electrostatic potentials of active and inactive compounds. The model suggests that binding is controlled by an electrostatic orientational factor and a charge transfer or polarization contribution. The observed relative potencies of the phenols and acids can be rationalized with the help of the proposed interaction model.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
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  • 92
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 35 (1989), S. 181-191 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Quantum chemical studies (INDO-RHF-SCF) have been made for the resting state active sites of three closely related heme proteins, cytochrome c peroxidase (CCP), metmyoglobin (MMB), and catalase (CAT). The relative energies of the germane sextet, quartet, and doublet spin-states of each active site were calculated. Both CCP and MMB have similar heme units, consisting of an Fe(III)-protoporphyrin-IX with an imidazole and water as axial ligands. Our calculations show that the larger doming of the porphyrin, greater out-of-planarity of the iron, and the shorter iron-water distance in MMB leads to a sextet ground state with a low-lying quartet state. By contrast, the order of these two states is reversed in CCP, when a neutral imidazole is used as the endogenous axial ligand. An imidazolate ligand, on the other hand, which is an extreme representation of the H-bonding believed to occur in CCP with a nearby aspartate residue, leads to a sextet ground state with a low-lying quartet state. Assuming at least a partially anionic ligand in the intact protein, it follows that the quartet contribution to the ground state properties will be larger in CCP than in MMB. These predictions are consistent with the observed differences in the temperature-dependent magnetic susceptibility for these two proteins. The present results suggest that the experimentally observed Mössbauer resonance spectra of CCP should be reinterpreted in terms of sextet and quartet state contributions to the electric field gradient. Calculations for catalase, which has a single phenolate ligand, result in a sextet ground state with a low-lying quartet state consistent with available Mössbauer and magnetic susceptibility data. Our calculations of the Im- form of CCP show that it more closely resembles CAT. Thus, the effect of proton transfer in CCP can account at least in part for the similarities between CCP and CAT function. Minor differences in ground spin-state and electronic properties calculated for CCP and MMB, however, cannot explain why MMB does not have significant peroxidase activity. The different functions of MMB and CCP must then be due in part to other known differences in their protein environment such as polar residues around the distal ligand binding pocket of CCP, which are absent in MMB, and could help its transformation to an active oxidizing state.
    Additional Material: 5 Tab.
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  • 93
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 35 (1989), S. 253-253 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
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  • 94
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    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 35 (1989), S. 255-255 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
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  • 95
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 35 (1989), S. 257-266 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Wave function tails are analyzed quantitatively by investigating the dependence of exterior electron density (EED) on basis sets; the EED is defined as the integrated electron density outside the repulsive molecular surface. Ab initio MO calculations with large scale basis sets were performed to establish the benchmark order of EED values for valence orbitals of some simple molecules. It is found that very popular basis sets, such as 4-31G, which are determined by energy optimization, are inferior in describing the wave function tails to some similar size basis sets, such as MIDI-4, which are obtained by least-squares fit to near Hartree-Fock atomic functions. Further the EED values for atomic 2s functions are shown to be unfavorably smaller than those for atomic 2p functions when the same value is used for the exponent α in the GTO basis sets. This indicates that the frequently used constraint αs = αp is not appropriate for describing wave function tails with medium-size basis sets. Deficiencies in the energy-optimized basis sets are found to become more serious for molecules including heavier atoms.
    Additional Material: 1 Ill.
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  • 96
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 35 (1989), S. 277-282 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The idea of a Franck-Condon (FC) operator is introduced, and its normally ordered form is obtained through the newly developed technique of “integration within an ordered product of operators (IWOP).” It is shown that the FC operator leads to a new approach for the calculation of FC factors. The results of existing theories are viewed, and the connection between the FC operator and the “squeeze-operator” is pointed out.
    Type of Medium: Electronic Resource
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  • 97
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 35 (1989), S. 267-275 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: We present a simple model for calculating the interatomic interaction energies in the electron gas approximation. We use a generalization of the supermolecular electronic density which includes a density overlap term. We present numerical calculations for the He-He interaction as an illustration of the method.
    Additional Material: 3 Tab.
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  • 98
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 35 (1989), S. 283-295 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: An explicit expression for the dressed potential of a polyatomic molecule, in the adiabatic approximation, is derived. This expression clearly shows the importance of the nuclear charge-mass ratio (NCMR) for the change of potential due to photon fields. It is found from a simple calculation that the 1H atom is the only atom having an abnormal NCMR value; all other atoms have similar, or the same, values. This means that only those molecules containing a 1H atom should be strongly affected by fields. On the basis of this new physical insight, we postulate two rules, which enable us to classify molecules, with respect to their response to intense photon fields, into three classes: high-sensitive, low-sensitive, and insensitive molecules. Qualitative verification is also given by using water isotopes.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
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  • 99
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: An extensive theoretical calculation of the tetraphenyldithiapyranylidene DIPSφ4 molecule by means of the MSXα method is presented. The results obtained permit one to interpret the optical spectrum and the XPS spectrum as well as the charge transfer between DIPSφ4 and planar molecular semiconductor compounds such as TCNQ. To our knowledge, this is the first theoretical determination to date of such a charge transfer ratio from separate parameter-free calculations on large-size molecules.
    Additional Material: 9 Ill.
    Type of Medium: Electronic Resource
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  • 100
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 35 (1989), S. 359-359 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
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