Climate change and outdoor air pollution are two of the most challenging environmental issues that modern society faces. This paper presents the first global analysis of the joint economic consequences of climate change and outdoor air pollution to 2060, in the absence of new policies to address these challenges.

Bhutan is a beautiful country in southern region of Asian continent at the eastern end of majestic Himalayas. The country is gifted with abundant beauty of nature. It is known for their scenic natural beauty and tranquility around the...

Bhutan is a delightful nation in southern district of Asian mainland at the eastern end of grand Himalayas. The nation is talented with plenteous delightfulness of nature. It is known for their grand common delightfulness and serenity...

Migration flows to OECD countries have dropped slightly for the first time since 2011, with around 5 million new permanent migrants in 2017, down from 5.3 million in 2016. This trend is mainly due to a significant decrease in new asylum applications, with 1.2 million applications in 2017 compared to 1.6 million in 2016, according to a new OECD report.

Layered with metaphors and allegories that give varied meanings to the narration, on the surface, the film is the adventure of a young boy named Jake (Asa Butterfield), who shuttles in time.

Co-organised by the Confederation of Indian Industry (CII) and the OECD in New Delhi, discussions at this seminar focused on corruption challenges facing Indian companies today and what can be done to overcome these challenges.

The international community should call time on all remaining holdouts who have yet to implement internationally agreed tax transparency standards, OECD Secretary General Angel Gurría said in a new report to the G20.

Death-associated protein kinase 1 (DAPK1) was found to form a complex with purpurin and the crystal structure of the complex was determined. Purpurin may be a good lead compound for for the discovery of inhibitors of DAPK1.

Comparison of the structures of ClpC1-Ecumicin and ClpC1-Rufomycin reveals unique interaction relevant to the mode of action.

The reactions of N-heterocyclic carbene CuI and AgI halides with potassium thio- or seleno­cyanate gave unexpected products. The attempted substitution reaction of bromido­(1,3-dibenzyl-4,5-di­phenyl­imidazol-2-yl­idene)silver (NHC*—Ag—Br) with KSCN yielded bis­[bis­(1,3-dibenzyl-4,5-di­phenyl­imidazol-2-yl­idene)silver(I)] tris­(thio­cyanato)­argentate(I) diethyl ether disolvate, [Ag(C29H24N2)2][Ag(NCS)3]·2C4H10O or [NHC*2Ag]2[Ag(SCN)3]·2Et2O, (1), while reaction with KSeCN led to bis­(μ-1,3-dibenzyl-4,5-diphenyl-2-seleno­imidazole-κ2Se:Se)bis­[bromido­(1,3-dibenzyl-4,5-diphenyl-2-seleno­imid­azole-κSe)silver(I)] di­chloro­methane hexa­solvate, [Ag2Br2(C29H24N2Se)4]·6CH2Cl2 or (NHC*Se)4Ag2Br2·6CH2Cl2, (2), via oxidation of the NHC* fragment to 2-seleno­imidazole. This oxidation was observed again in the reaction of NHC*—Cu—Br with KSeCN, yielding catena-poly[[[(1,3-dibenzyl-4,5-diphenyl-2-seleno­imidazole-κSe)copper(I)]-μ-cyanido-κ2C:N] aceto­nitrile monosolvate], {[Cu(CN)(C29H24N2Se)]·C2H3N}n or NHC*Se—CuCN·CH3CN, (3). Compound (1) represents an organic/inorganic salt with AgI in a linear coordination in each of the two cations and in a trigonal coordination in the anion, accompanied by diethyl ether solvent mol­ecules. The tri-blade boomerang-shaped complex anion [Ag(SCN)3]2− present in (1) is characterized by X-ray diffraction for the first time. Compound (2) comprises an isolated centrosymmetric mol­ecule with AgI in a distorted tetra­hedral BrSe3 coordination, together with di­chloro­methane solvent mol­ecules. Compound (3) exhibits a linear polymeric 1∞[Cu—C≡N—Cu—] chain structure with a seleno­imidazole moiety additionally coordinating to each CuI atom, and completed by aceto­nitrile solvent mol­ecules. Electron densities associated with an additional ether solvent mol­ecule in (1) and two additional di­chloro­methane solvent mol­ecules in (2) were removed with the SQUEEZE procedure [Spek (2015). Acta Cryst. C71, 9–18] in PLATON.

The syntheses and crystal structures of five 2-benzyl­idene-1-benzosuberone [1-benzosuberone is 6,7,8,9-tetra­hydro-5H-benzo[7]annulen-5-one] derivatives, viz. 2-(4-meth­oxy­benzyl­idene)-1-benzosuberone, C19H18O2, (I), 2-(4-eth­oxy­benzyl­idene)-1-benzosuberone, C20H20O2, (II), 2-(4-benzyl­benzyl­idene)-1-benzosuberone, C25H22O2, (III), 2-(4-chloro­benzyl­idene)-1-benzosuberone, C18H15ClO, (IV) and 2-(4-cyano­benzyl­idene)-1-benzosuberone, C19H15NO, (V), are described. The conformations of the benzosuberone fused six- plus seven-membered ring fragments are very similar in each case, but the dihedral angles between the fused benzene ring and the pendant benzene ring differ somewhat, with values of 23.79 (3) for (I), 24.60 (4) for (II), 33.72 (4) for (III), 29.93 (8) for (IV) and 21.81 (7)° for (V). Key features of the packing include pairwise C—H⋯O hydrogen bonds for (II) and (IV), and pairwise C—H⋯N hydrogen bonds for (V), which generate inversion dimers in each case. The packing for (I) and (III) feature C—H⋯O hydrogen bonds, which lead to [010] and [100] chains, respectively. Weak C—H⋯π inter­actions consolidate the structures and weak aromatic π–π stacking is seen in (II) [centroid–centroid separation = 3.8414 (7) Å] and (III) [3.9475 (7) Å]. A polymorph of (I) crystallized from a different solvent has been reported previously [Dimmock et al. (1999) J. Med. Chem. 42, 1358–1366] in the same space group but with a packing motif based on inversion dimers resembling that seen in (IV) in the present study. The Hirshfeld surfaces and fingerprint plots for (I) and its polymorph are com­pared and structural features of the 2-benzyl­idene-1-benzosuberone family of phases are surveyed.

In this work, two methods of high-resolution X-ray data refinement: multipole refinement (MM) and Hirshfeld atom refinement (HAR) – together with X-ray wavefunction refinement (XWR) – are applied to investigate the refinement of positions and anisotropic thermal motion of hydrogen atoms, experiment-based reconstruction of electron density, refinement of anharmonic thermal vibrations, as well as the effects of excluding the weakest reflections in the refinement. The study is based on X-ray data sets of varying quality collected for the crystals of four quinoline derivatives with Cl, Br, I atoms and the -S-Ph group as substituents. Energetic investigations are performed, comprising the calculation of the energy of intermolecular interactions, cohesive and geometrical relaxation energy. The results obtained for experimentally derived structures are verified against the values calculated for structures optimized using dispersion-corrected periodic density functional theory. For the high-quality data sets (the Cl and -S-Ph compounds), both MM and XWR could be successfully used to refine the atomic displacement parameters and the positions of hydrogen atoms; however, the bond lengths obtained with XWR were more precise and closer to the theoretical values. In the application to the more challenging data sets (the Br and I compounds), only XWR enabled free refinement of hydrogen atom geometrical parameters, nevertheless, the results clearly showed poor data quality. For both refinement methods, the energy values (intermolecular interactions, cohesive and relaxation) calculated for the experimental structures were in similar agreement with the values associated with the optimized structures – the most significant divergences were observed when experimental geometries were biased by poor data quality. XWR was found to be more robust in avoiding incorrect distortions of the reconstructed electron density as a result of data quality issues. Based on the problem of anharmonic thermal motion refinement, this study reveals that for the most correct interpretation of the obtained results, it is necessary to use the complete data set, including the weak reflections in order to draw conclusions.

High-resolution single-crystal X-ray measurements of the monoclinic polymorph of bicalutamide and the aspherical atom databank approach have served as a basis for a reconstruction of the charge density distribution of the drug and its androgen receptor (AR) and albumin complexes. The contributions of various types of intermolecular interactions to the total crystal energy or ligand:AR energy were estimated. The cyan and amide groups secured the ligand placement in the albumin (Lys-137) and the AR binding pocket (Leu-704, Asn-705, Arg-752), and also determined the packing of the small-molecule crystals. The total electrostatic interaction energy on average was −230 kJ mol−1, comparable with the electrostatic lattice energy of the monoclinic bicalutamide polymorph. This is the result of similar distributions of electropositive and electronegative regions on the experimental and theoretical molecular electrostatic potential maps despite differences in molecular conformations. In general, bicalutamide interacted with the studied proteins with similar electrostatic interaction energies and adjusted its conformation and electrostatic potential to fit the binding pocket in such a way as to enhance the interactions, e.g. hydrogen bonds and π⋯π stacking.

In chemistry, stereochemically active lone pairs are typically described as an important non-bonding effect, and recent interest has centred on understanding the derived effect of lone pair expression on physical properties such as thermal conductivity. To manipulate such properties, it is essential to understand the conditions that lead to lone pair expression and provide a quantitative chemical description of their identity to allow comparison between systems. Here, density functional theory calculations are used first to establish the presence of stereochemically active lone pairs on antimony in the archetypical chalcogenide MnSb2O4. The lone pairs are formed through a similar mechanism to those in binary post-transition metal compounds in an oxidation state of two less than their main group number [e.g. Pb(II) and Sb(III)], where the degree of orbital interaction (covalency) determines the expression of the lone pair. In MnSb2O4 the Sb lone pairs interact through a void space in the crystal structure, and their their mutual repulsion is minimized by introducing a deflection angle. This angle increases significantly with decreasing Sb—Sb distance introduced by simulating high pressure, thus showing the highly destabilizing nature of the lone pair interactions. Analysis of the chemical bonding in MnSb2O4 shows that it is dominated by polar covalent interactions with significant contributions both from charge accumulation in the bonding regions and from charge transfer. A database search of related ternary chalcogenide structures shows that, for structures with a lone pair (SbX3 units), the degree of lone pair expression is largely determined by whether the antimony–chalcogen units are connected or not, suggesting a cooperative effect. Isolated SbX3 units have larger X—Sb—X bond angles and therefore weaker lone pair expression than connected units. Since increased lone pair expression is equivalent to an increased orbital interaction (covalent bonding), which typically leads to increased heat conduction, this can explain the previously established correlation between larger bond angles and lower thermal conductivity. Thus, it appears that for these chalcogenides, lone pair expression and thermal conductivity may be related through the degree of covalency of the system.

Cytisine, a natural product with high affinity for clinically relevant nicotinic acetylcholine receptors (nAChRs), is used as a smoking-cessation agent. The compound displays an excellent clinical profile and hence there is an interest in derivatives that may be further improved or find use in the treatment of other conditions. Here, the binding of a cytisine derivative modified by the addition of a 3-(hydroxypropyl) moiety (ligand 4) to Aplysia californica acetylcholine-binding protein (AcAChBP), a surrogate for nAChR orthosteric binding sites, was investigated. Isothermal titration calorimetry revealed that the favorable binding of cytisine and its derivative to AcAChBP is driven by the enthalpic contribution, which dominates an unfavorable entropic component. Although ligand 4 had a less unfavorable entropic contribution compared with cytisine, the affinity for AcAChBP was significantly diminished owing to the magnitude of the reduction in the enthalpic component. The high-resolution crystal structure of the AcAChBP–4 complex indicated close similarities in the protein–ligand interactions involving the parts of 4 common to cytisine. The point of difference, the 3-(hydroxypropyl) substituent, appears to influence the conformation of the Met133 side chain and helps to form an ordered solvent structure at the edge of the orthosteric binding site.

The biological processes related to protein homeostasis in Mycobacterium tuberculosis, the etiologic agent of tuberculosis, have recently been established as critical pathways for therapeutic intervention. Proteins of particular interest are ClpC1 and the ClpC1–ClpP1–ClpP2 proteasome complex. The structure of the potent antituberculosis macrocyclic depsipeptide ecumicin complexed with the N-terminal domain of ClpC1 (ClpC1-NTD) is presented here. Crystals of the ClpC1-NTD–ecumicin complex were monoclinic (unit-cell parameters a = 80.0, b = 130.0, c = 112.0 Å, β = 90.07°; space group P21; 12 complexes per asymmetric unit) and diffracted to 2.5 Å resolution. The structure was solved by molecular replacement using the self-rotation function to resolve space-group ambiguities. The new structure of the ecumicin complex showed a unique 1:2 (target:ligand) stoichiometry exploiting the intramolecular dyad in the α-helical fold of the target N-terminal domain. The structure of the ecumicin complex unveiled extensive interactions in the uniquely extended N-terminus, a critical binding site for the known cyclopeptide complexes. This structure, in comparison with the previously reported rufomycin I complex, revealed unique features that could be relevant for understanding the mechanism of action of these potential antituberculosis drug leads. Comparison of the ecumicin complex and the ClpC1-NTD-L92S/L96P double-mutant structure with the available structures of rufomycin I and cyclomarin A complexes revealed a range of conformational changes available to this small N-terminal helical domain and the minor helical alterations involved in the antibiotic-resistance mechanism. The different modes of binding and structural alterations could be related to distinct modes of action.

Death-associated protein kinase 1 (DAPK1) is a serine/threonine protein kinase that regulates apoptosis and autophagy. DAPK1 is considered to be a therapeutic target for amyloid-β deposition, endometrial adenocarcinomas and acute ischemic stroke. Here, the potent inhibitory activity of the natural anthraquinone purpurin against DAPK1 phosphorylation is shown. Thermodynamic analysis revealed that while the binding affinity of purpurin is similar to that of CPR005231, which is a DAPK1 inhibitor with an imidazopyridazine moiety, the binding of purpurin was more enthalpically favorable. In addition, the inhibition potencies were correlated with the enthalpic changes but not with the binding affinities. Crystallographic analysis of the DAPK1–purpurin complex revealed that the formation of a hydrogen-bond network is likely to contribute to the favorable enthalpic changes and that stabilization of the glycine-rich loop may cause less favorable entropic changes. The present findings indicate that purpurin may be a good lead compound for the discovery of inhibitors of DAPK1, and the observation of enthalpic changes could provide important clues for drug development.

New results from a massive study at the Smithsonian Tropical Research Institute show that interactions among community members play an important role in determining which organisms thrive.

The post Tropical tree study shows interactions with neighbors plays an important role in tree survival appeared first on Smithsonian Insider.

A new report from the National Academies of Sciences, Engineering, and Medicine identifies global health priorities in light of current and emerging challenges and makes 14 recommendations for the U.S. government and other stakeholders to address these challenges, while maintaining U.S. status as a world leader in global health.

Policymakers, employers, and educational institutions should take steps to strengthen the nation’s skilled technical workforce, says a new report from the National Academies of Sciences, Engineering, and Medicine.

The Gulf Research Program (GRP) of the National Academies of Sciences, Engineering, and Medicine today announced a new funding opportunity under its Healthy Ecosystems Initiative.

A new report from the National Academies of Sciences, Engineering, and Medicine urges systemic action to change the culture in STEMM (science, technology, engineering, mathematics, and medicine) to address the underrepresentation of women in these fields.

South-Africa based PSP Thumbzup and cloud service distributor

Shifts in species’ ranges are expected under climate change, as organisms move to find suitable conditions. New research in the Mediterranean Sea has found that the way species interact could also have a significant effect on their resilience in a changing climate.

NPCI consecutively reported dismal figures for April 2020 for its UPI, IMPS, NETC and Bharat BillPay platforms – as AePS emerges as an outlier.

Yusuf Pachmariwala, EVP & Head Operations, Tata AIA LI talks about the use of AI and ML at the Insurer to automate tasks and reduce fraud.

A recent analysis highlights advances in the field of synthetic biology and efforts to develop approaches that will prevent non-natural organisms from interfering with natural organisms and ecosystems. It suggests that synthetic organisms could be developed with inbuilt ‘firewalls’ that prevent genetic interactions with other organisms.

With the 1,700-mile oil pipeline now likely on hold until 2013, here's a roundup of reactions from 10 people closely involved in the debate.

The Obama administration's move won't necessarily kill the controversial oil pipeline, but it has still drawn strong reactions from both sides of the debate.

This up-and-coming destination is cheaper than its counterparts in Western Europe but no less attractive in terms of beauty, affordability and sustainability.

The FDA said that the pain reliever can cause rashes, blisters and widespread damage to the skin's surface in rare cases.

A new international study finds most people would rather be entertained by others.

These before-and-after shots perfectly capture the moment a compliment is received.

The number of negative health reactions to cosmetic products reported to the FDA has skyrocketed, with the majority of complaints coming for hair products.

Entertainment systems in cars reveal a design problem, not an aging problem, and it should be fixed.

Mark Smith of Kitewheel shares research findings from the 2019 State of the Customer Journey report, and explains how the data reveal B2B as the biggest growth sector in customer journey management.

CGI animation technology built through 'The Nut Job' franchises is already drawing expectations - Plans to present the 'Value of Korean Animation' in Korea and various countries in the world

Today, Readdle Inc., the leading productivity and business software developer for iOS and Mac, is proud to announce a cutting edge technology that makes it possible to Drag and Drop files on iPad across its popular apps.

More than 30 technology and telecom companies announced this week that they have formed a new alliance, the Open RAN Policy Coalition, that calls for open and interoperable 5G systems.

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Vice President Stephen Lapierre represents developer Verdad Real Estate in acquisition of properties for two Popeyes restaurants

On this week's Xbox show, we give our hands-on impressions from the first weekend of the Halo Outpost Discovery fan experience, discuss a new Batman release from Rocksteady (not a new game, sadly), talk through the small glimpses we've been getting at Playdead's new post-Inside game, and more!

Destin and Brandin return from Gamescom and talk to Ryan about everything they saw there - including a playable build of Marvel's Avengers. Plus: Mortal Kombat's crazy new DLC characters, first impressions of the just-released Remedy game Control, Ancestors: The Humankind Odyssey, Astral Chain, and more!

Emergency Unlocked episode! We simply HAVE to talk about Microsoft's big announcement at The Game Awards, in which they announced both the name of Project Scarlett and what it looks like. It's the Xbox Series X, and they also showed Senua's Saga: Hellblade 2 running in-engine on the new console! Dig in for 72 minutes of our reactions and analysis.

You’ve taken all the right steps to finalize your divorce, so now you can breathe a sigh of relief – right?  Not so fast.  There is still plenty of work to do.  Listed below are the “Top 10 Post-Divorce Actions”… Read More

The post Top 10 Post-Divorce Actions to Consider appeared first on Anders CPAs.

Unlike the PPIs that are available now, the new instrument can only be used for making retail payments. You cannot use it to transfer funds to other PPIs, make credit card payments and so on.