Exposure-plant response of ambient ozone over the tropical Indian region

A high resolution regional chemistry-transport model has been used to study the distribution of exposure-plant response index (AOT40, Accumulated exposure Over a Threshold of 40 ppb, expressed as ppb h) over the Indian geographical region for the year 2003 as case study. The directives on ozone pollution in ambient air provided by United Nations Economic Commission for Europe (UNECE) and World Health Organization (WHO) for vegetation protection (AOT40) have been used to assess the air quality. A substantial temporal and spatial variation in AOT40 values has been observed across the Indian region. Large areas of India show ozone values above the AOT40 threshold limit (3000 ppb h for 3 months). Simulated AOT40 values are found to be substantially higher throughout the year over the most fertile Indo-Gangetic plains than the other regions of India, which can have an adverse effect on plants and vegetation in this region. The observed monthly AOT40 values reported from an Indian station, agree reasonably well with model simulated results. There is an underestimation of AOT40 in the model results during the periods of highest ozone concentration from December to March. We find that the simulated AOT40 target values for protection of vegetation is exceeded even in individual months, especially during November to April. Necessary and effective emission reduction strategies are therefore required to be developed in order to curb the surface level ozone pollution to protect the vegetation from further damage in India whose economy is highly dependent on agricultural sector and may influence the global balance

Spreading in Social Systems: Reflections

In this final chapter, we consider the state-of-the-art for spreading in social systems and discuss the future of the field. As part of this reflection, we identify a set of key challenges ahead. The challenges include the following questions: how can we improve the quality, quantity, extent, and accessibility of datasets? How can we extract more information from limited datasets? How can we take individual cognition and decision making processes into account? How can we incorporate other complexity of the real contagion processes? Finally, how can we translate research into positive real-world impact? In the following, we provide more context for each of these open questions.Comment: 7 pages, chapter to appear in "Spreading Dynamics in Social Systems"; Eds. Sune Lehmann and Yong-Yeol Ahn, Springer Natur

Late-Stage Diversification of Tryptophan-Derived Biomolecules.

Gruß H, Sewald N. Late-Stage Diversification of Tryptophan-Derived Biomolecules. Chemistry - A European Journal. 2020;26(24):5328-5340.Pd-mediated reactions have emerged as a powerful tool for the site-selective and bioorthogonal late-stage diversification of amino acids, peptides and related compounds. Indole moieties of tryptophan derivatives are susceptible to C2 H-activation, whereas halogenated aromatic amino acids such as halophenylalanines or halotryptophans provide a broad spectrum of different functionalisations. The compatibility of transition-metal-catalysed cross-couplings with functional groups in peptides, other biologically active compounds and even proteins has been demonstrated. This Review primarily compiles the application of different cross-coupling reactions to modify halotryptophans, halotryptophan containing peptides or halogenated, biologically active compounds derived from tryptophan. Modern approaches use regio- and stereoselective biocatalytic strategies to generate halotryptophans and derivatives on a preparative scale. The combination of bio- and chemocatalysis in cascade reactions is given by the biocompatibility and bioorthogonality of Pd-mediated reactions. © 2019 The Authors. Published by Wiley-VCH Verlag GmbH & Co. KGaA

Slater-Pauling Behavior of the Half-Ferromagnetic Full-Heusler Alloys

Using the full-potential screened Korringa-Kohn-Rostoker method we study the full-Heusler alloys based on Co, Fe, Rh and Ru. We show that many of these compounds show a half-metallic behavior, however in contrast to the half-Heusler alloys the energy gap in the minority band is extremely small. These full-Heusler compounds show a Slater-Pauling behavior and the total spin-magnetic moment per unit cell (M_t) scales with the total number of valence electrons (Z_t) following the rule: M_t=Z_t-24. We explain why the spin-down band contains exactly 12 electrons using arguments based on the group theory and show that this rule holds also for compounds with less than 24 valence electrons. Finally we discuss the deviations from this rule and the differences compared to the half-Heusler alloys.Comment: 10 pages, 8 figures, revised figure 3, new text adde

Fujita Ban Analysis of Some Substituted Glutamamides

Introduction: Like glucose, glutamine is a major substrate for the cancer cell. Glutamine supplies the major portions of nitrogen atoms in the synthesis of DNA and RNA. Numerous studies on glutamine metabolism in cancer show that glutamic acid and glutamine analogs may be developed as future anticancer agents. A QSAR study was performed on some previously synthesized glutamine analogs to understand the substitutional requirements for their anticancer activity. Twenty-eight 1,5-N, N’-disubstituted-2-(substituted benzenesulphonyl) glutamamides were considered and the QSAR study was performed using the Fujita-Ban model, which does not require the use of physico-chemical parameters. A software Tanagra v1.4 was used to calculate the contribution of substituents to biological activity by PLSR analysis. A good QSAR model was obtained considering the biological activity of 25 analogs (3 compounds were not considered as they gave a poor r2 value of 0.66) as evidenced by the statistical data (r=0.823, s=0.049067). The study helps to understand the relationship of the chemical structure of the glutamine analogs with the anticancer activity in a lucid manner and may be helpful in the synthesis of future glutamine analogs with better biological activity