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The chemistry of nickel in biological systems has been intensely investigated since the discovery of the essential role played by this transition metal in the enzyme urease, ca. 1975. Since then, several nickel-dependent enzymes have been discovered and characterized at the molecular level using structural, spectroscopic, and kinetic methods, and insight into reaction mechanisms has been elaborated using synthetic and computational models. The dual role of nickel as both an essential nutrient and as a toxin has prompted efforts to understand the molecular mechanisms of nickel toxicology and to uncover the means by which cells select nickel from among a pool of different and more readily available metal ions and thus regulate the intracellular chemistry of nickel. This latter effort highlights the importance of proteins involved in the extra- and intra-cellular sensing of nickel, the roles of nickel-selective proteins for import and export, and nickel-responsive transcription factors, all of which are important for regulating nickel homeostasis. In this Special Issue, the contributing authors have covered recent advances in many of these aspects of nickel biochemistry, including toxicology, bacterial pathogenesis, carcinogenesis, computational and synthetic models, nickel trafficking proteins, and enzymology.

Research & information: general --- InrS --- nickel-dependent transcriptional regulators --- molecular modelling --- nickel --- hydrogenase --- urease --- Ni-enzymes --- pathogens --- ncRNA --- miRNA --- lncRNA --- lung carcinogenesis --- histidine-rich protein --- carbon monoxide dehydrogenase --- nickel chaperone --- nickel-induced oligomerization --- urease maturation --- metallochaperone --- G-protein --- conformational change --- bioavailability --- carcinogenicity --- genotoxicity --- allergy --- reproductive --- asthma --- nanoparticles --- ecotoxicity --- environment --- biological nickel sites --- nickel-thiolates --- dinuclear nickel metallopeptides --- thiolate oxidative damage --- nickel enzymes --- reaction mechanism --- quantum chemical calculations --- glyoxalase --- streptomyces --- mycothiol --- metalloenzyme --- AD11 --- nickel-dependent enzyme --- methionine salvage pathway --- methionine --- S-adenosylmethionine (SAM) --- methylthioadenosine (MTA) --- enolase phosphatase 1 (ENOPH1) --- polyamine --- matrix metalloproteinase MT1 (MT1-MMP) --- metalloregulator --- chaperone --- [NiFe]-hydrogenase --- n/a

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This Special Issue on carboranes is dedicated to Prof. Alan Welch on the occasion of his retirement and his outstanding contributions to the field of carborane chemistry. Polyhedral carboranes lie at the interface of organic and inorganic chemistry. One of their most attractive and important features is the variety and beauty of their chemical structures. They have found applications as diverse as catalysis, in Boron Neutron Capture Therapy, as liquid crystals and as semiconductors. This Special Issue illustrates the very comprehensive world of heteroborane chemistry, from liquid crystals to BNCT agents, di-halogen bonding to quantum chemical calculations of tetrel complexes of the carbonium ylide CB11H11, nickellacarboranes as potential acid–base sensors to revealing how the selective formations of metallacarborane diastereomers can arise and metallacarboranes as function as radical cation salts with dielectric or semiconductor properties.

carboranes --- DFT --- reaction pathways --- boron chemistry --- o-carborane --- sulfa-Michael addition reaction --- cysteine --- boron neutron capture therapy --- o-carborane decapitation --- labeled compound --- 1,1′-bis(o-carborane) --- deboronation --- metalation --- bis(nickelation) --- diastereoisomers --- stereospecific --- boron clusters --- liquid crystals --- fluorescence --- cholesterol --- nido-carborane --- nitrilium derivatives --- nickel(II) half-sandwich complexes --- synthesis --- structure --- Lewis acid --- carborane --- carbonium ylide --- tetrel bond --- quantum chemistry --- electron density --- ELF --- iodo derivatives --- dihalogen bond --- X-ray structure --- quantum chemical calculations --- iron bis(1,2-dicarbollide) --- chromium bis(1,2-dicarbollide) --- tetramethyltetrathiafulvalene --- tetramethyltetraselenafulvalene --- radical-cation salts --- crystal and molecular structure --- electric conductivity --- n/a --- 1,1'-bis(o-carborane)

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Unravelling an intricate network of interatomic interactions and their relations to different behaviors of chemical compounds is key to the successful design of new materials for both existing and novel applications, from medicine to innovative concepts of molecular electronics and spintronics. X-ray crystallography has proven to be very helpful in addressing many important chemical problems in modern materials science and biosciences. Intertwined with computational techniques, it provides insights into the nature of chemical bonding and the physicochemical properties (including optical, magnetic, electrical, mechanical, and others) of crystalline materials, otherwise accessible by experimental techniques that are not so readily available to chemists. In addition to the advanced approaches in charge density analysis made possible by X-ray diffraction, the information collected over the years through this technique (which is easily mined from huge databases) has tremendous use in the design of new materials for medicine, gas storage, and separation applications as well as for electronic devices. This Special Issue contains two reviews and five articles that cover very different aspects of ‘composition–structure’ and ‘structure–property’ relations identified by X-ray diffraction and complementary techniques (from conventional IR and Raman spectroscopies to cutting-edge quantum chemical calculations) and their use in crystal engineering and materials science.

organofluorine compounds --- polymorphism --- QTAIM --- NCI --- quantum chemical calculations --- lattice energy --- intermolecular interactions --- F…F interactions --- boron cages --- dihydrogen bonds --- hirshfeld surface --- cambridge structural database --- crystal structures --- knowledge-based analysis --- structure–property relations --- supramolecular chemistry --- chalcogen bond --- halogen bond --- triiodide anion --- Raman spectroscopy --- thermal analysis --- thiazolo[2,3-b][1,3]thiazinium salts --- RNA structural motifs --- base-base interactions --- classification of base arrangement --- RNA crystallographic structures --- chiral thiophosphorylated thioureas --- chirality control --- nickel(II) complexes --- X-ray single crystal diffraction --- X-ray crystallography --- in situ crystallization --- Hirshfeld surface analyzes --- lattice energies --- packing motifs --- polymorph stability --- n/a --- F...F interactions --- structure-property relations

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This Special Issue on carboranes is dedicated to Prof. Alan Welch on the occasion of his retirement and his outstanding contributions to the field of carborane chemistry. Polyhedral carboranes lie at the interface of organic and inorganic chemistry. One of their most attractive and important features is the variety and beauty of their chemical structures. They have found applications as diverse as catalysis, in Boron Neutron Capture Therapy, as liquid crystals and as semiconductors. This Special Issue illustrates the very comprehensive world of heteroborane chemistry, from liquid crystals to BNCT agents, di-halogen bonding to quantum chemical calculations of tetrel complexes of the carbonium ylide CB11H11, nickellacarboranes as potential acid–base sensors to revealing how the selective formations of metallacarborane diastereomers can arise and metallacarboranes as function as radical cation salts with dielectric or semiconductor properties.

Research & information: general --- carboranes --- DFT --- reaction pathways --- boron chemistry --- o-carborane --- sulfa-Michael addition reaction --- cysteine --- boron neutron capture therapy --- o-carborane decapitation --- labeled compound --- 1,1'-bis(o-carborane) --- deboronation --- metalation --- bis(nickelation) --- diastereoisomers --- stereospecific --- boron clusters --- liquid crystals --- fluorescence --- cholesterol --- nido-carborane --- nitrilium derivatives --- nickel(II) half-sandwich complexes --- synthesis --- structure --- Lewis acid --- carborane --- carbonium ylide --- tetrel bond --- quantum chemistry --- electron density --- ELF --- iodo derivatives --- dihalogen bond --- X-ray structure --- quantum chemical calculations --- iron bis(1,2-dicarbollide) --- chromium bis(1,2-dicarbollide) --- tetramethyltetrathiafulvalene --- tetramethyltetraselenafulvalene --- radical-cation salts --- crystal and molecular structure --- electric conductivity --- carboranes --- DFT --- reaction pathways --- boron chemistry --- o-carborane --- sulfa-Michael addition reaction --- cysteine --- boron neutron capture therapy --- o-carborane decapitation --- labeled compound --- 1,1'-bis(o-carborane) --- deboronation --- metalation --- bis(nickelation) --- diastereoisomers --- stereospecific --- boron clusters --- liquid crystals --- fluorescence --- cholesterol --- nido-carborane --- nitrilium derivatives --- nickel(II) half-sandwich complexes --- synthesis --- structure --- Lewis acid --- carborane --- carbonium ylide --- tetrel bond --- quantum chemistry --- electron density --- ELF --- iodo derivatives --- dihalogen bond --- X-ray structure --- quantum chemical calculations --- iron bis(1,2-dicarbollide) --- chromium bis(1,2-dicarbollide) --- tetramethyltetrathiafulvalene --- tetramethyltetraselenafulvalene --- radical-cation salts --- crystal and molecular structure --- electric conductivity

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The chemistry of nickel in biological systems has been intensely investigated since the discovery of the essential role played by this transition metal in the enzyme urease, ca. 1975. Since then, several nickel-dependent enzymes have been discovered and characterized at the molecular level using structural, spectroscopic, and kinetic methods, and insight into reaction mechanisms has been elaborated using synthetic and computational models. The dual role of nickel as both an essential nutrient and as a toxin has prompted efforts to understand the molecular mechanisms of nickel toxicology and to uncover the means by which cells select nickel from among a pool of different and more readily available metal ions and thus regulate the intracellular chemistry of nickel. This latter effort highlights the importance of proteins involved in the extra- and intra-cellular sensing of nickel, the roles of nickel-selective proteins for import and export, and nickel-responsive transcription factors, all of which are important for regulating nickel homeostasis. In this Special Issue, the contributing authors have covered recent advances in many of these aspects of nickel biochemistry, including toxicology, bacterial pathogenesis, carcinogenesis, computational and synthetic models, nickel trafficking proteins, and enzymology.

Research & information: general --- InrS --- nickel-dependent transcriptional regulators --- molecular modelling --- nickel --- hydrogenase --- urease --- Ni-enzymes --- pathogens --- ncRNA --- miRNA --- lncRNA --- lung carcinogenesis --- histidine-rich protein --- carbon monoxide dehydrogenase --- nickel chaperone --- nickel-induced oligomerization --- urease maturation --- metallochaperone --- G-protein --- conformational change --- bioavailability --- carcinogenicity --- genotoxicity --- allergy --- reproductive --- asthma --- nanoparticles --- ecotoxicity --- environment --- biological nickel sites --- nickel-thiolates --- dinuclear nickel metallopeptides --- thiolate oxidative damage --- nickel enzymes --- reaction mechanism --- quantum chemical calculations --- glyoxalase --- streptomyces --- mycothiol --- metalloenzyme --- AD11 --- nickel-dependent enzyme --- methionine salvage pathway --- methionine --- S-adenosylmethionine (SAM) --- methylthioadenosine (MTA) --- enolase phosphatase 1 (ENOPH1) --- polyamine --- matrix metalloproteinase MT1 (MT1-MMP) --- metalloregulator --- chaperone --- [NiFe]-hydrogenase --- InrS --- nickel-dependent transcriptional regulators --- molecular modelling --- nickel --- hydrogenase --- urease --- Ni-enzymes --- pathogens --- ncRNA --- miRNA --- lncRNA --- lung carcinogenesis --- histidine-rich protein --- carbon monoxide dehydrogenase --- nickel chaperone --- nickel-induced oligomerization --- urease maturation --- metallochaperone --- G-protein --- conformational change --- bioavailability --- carcinogenicity --- genotoxicity --- allergy --- reproductive --- asthma --- nanoparticles --- ecotoxicity --- environment --- biological nickel sites --- nickel-thiolates --- dinuclear nickel metallopeptides --- thiolate oxidative damage --- nickel enzymes --- reaction mechanism --- quantum chemical calculations --- glyoxalase --- streptomyces --- mycothiol --- metalloenzyme --- AD11 --- nickel-dependent enzyme --- methionine salvage pathway --- methionine --- S-adenosylmethionine (SAM) --- methylthioadenosine (MTA) --- enolase phosphatase 1 (ENOPH1) --- polyamine --- matrix metalloproteinase MT1 (MT1-MMP) --- metalloregulator --- chaperone --- [NiFe]-hydrogenase