Recommended isolated-line profile for representing high-resolution spectroscopic transitions (IUPAC Technical Report)

The report of an IUPAC Task Group, formed in 2011 on "Intensities and line shapes in high-resolution spectra of water isotopologues from experiment and theory" (Project No. 2011-022-2-100), on line profiles of isolated high-resolution rotational-vibrational transitions perturbed by neutral gas-phase molecules is presented. The well-documented inadequacies of the Voigt profile (VP), used almost universally by databases and radiative-transfer codes, to represent pressure effects and Doppler broadening in isolated vibrational-rotational and pure rotational transitions of the water molecule have resulted in the development of a variety of alternative line-profile models. These models capture more of the physics of the influence of pressure on line shapes but, in general, at the price of greater complexity. The Task Group recommends that the partially Correlated quadratic-Speed-Dependent Hard-Collision profile should be adopted as the appropriate model for high-resolution spectroscopy. For simplicity this should be called the Hartmann--Tran profile (HTP). The HTP is sophisticated enough to capture the various collisional contributions to the isolated line shape, can be computed in a straightforward and rapid manner, and reduces to simpler profiles, including the Voigt profile, under certain simplifying assumptions.Comment: Accepted for publication in Pure and Applied Chemistr

The Structure and Regulation of Human Muscle α-Actinin

SummaryThe spectrin superfamily of proteins plays key roles in assembling the actin cytoskeleton in various cell types, crosslinks actin filaments, and acts as scaffolds for the assembly of large protein complexes involved in structural integrity and mechanosensation, as well as cell signaling. α-actinins in particular are the major actin crosslinkers in muscle Z-disks, focal adhesions, and actin stress fibers. We report a complete high-resolution structure of the 200 kDa α-actinin-2 dimer from striated muscle and explore its functional implications on the biochemical and cellular level. The structure provides insight into the phosphoinositide-based mechanism controlling its interaction with sarcomeric proteins such as titin, lays a foundation for studying the impact of pathogenic mutations at molecular resolution, and is likely to be broadly relevant for the regulation of spectrin-like proteins

Isolation of a Ru(IV) side-on peroxo intermediate in the water oxidation reaction

The electrons that nature uses to reduce CO2 during photosynthesis come from water oxidation at the oxygen-evolving complex of photosystem II. Molecular catalysts have served as models to understand its mechanism, in particular the O-O bond-forming reaction, which is still not fully understood. Here we report a Ru(IV) side-on peroxo complex that serves as a 'missing link' for the species that form after the rate-determining O-O bond-forming step. The Ru(IV) side-on peroxo complex (eta(2)-1(IV)-OO) is generated from the isolated Ru(IV) oxo complex (1(IV)=O) in the presence of an excess of oxidant. The oxidation (IV) and spin state (singlet) of eta(2)-1(IV)-OO were determined by a combination of experimental and theoretical studies. O-18- and H-2-labelling studies evidence the direct evolution of O-2 through the nucleophilic attack of a H2O molecule on the highly electrophilic metal-oxo species via the formation of eta(2)-1(IV)-OO. These studies demonstrate water nucleophilic attack as a viable mechanism for O-O bond formation, as previously proposed based on indirect evidence

A membrane-inserted structural model of the yeast mitofusin Fzo1

Mitofusins are large transmembrane GTPases of the dynamin-related protein family, and are required for the tethering and fusion of mitochondrial outer membranes. Their full-length structures remain unknown, which is a limiting factor in the study of outer membrane fusion. We investigated the structure and dynamics of the yeast mitofusin Fzo1 through a hybrid computational and experimental approach, combining molecular modelling and all-atom molecular dynamics simulations in a lipid bilayer with site-directed mutagenesis and in vivo functional assays. The predicted architecture of Fzo1 improves upon the current domain annotation, with a precise description of the helical spans linked by flexible hinges, which are likely of functional significance. In vivo site-directed mutagenesis validates salient aspects of this model, notably, the long-distance contacts and residues participating in hinges. GDP is predicted to interact with Fzo1 through the G1 and G4 motifs of the GTPase domain. The model reveals structural determinants critical for protein function, including regions that may be involved in GTPase domain-dependent rearrangements

Introducing a closed system approach for the investigation of chemical steps involving proton and electron transfer; as illustrated by a copper-based water oxidation catalyst

Solid state NMR/Biophysical Organic Chemistr

The Theory of Brown Dwarfs and Extrasolar Giant Planets

Straddling the traditional realms of the planets and the stars, objects below the edge of the main sequence have such unique properties, and are being discovered in such quantities, that one can rightly claim that a new field at the interface of planetary science and and astronomy is being born. In this review, we explore the essential elements of the theory of brown dwarfs and giant planets, as well as of the new spectroscopic classes L and T. To this end, we describe their evolution, spectra, atmospheric compositions, chemistry, physics, and nuclear phases and explain the basic systematics of substellar-mass objects across three orders of magnitude in both mass and age and a factor of 30 in effective temperature. Moreover, we discuss the distinctive features of those extrasolar giant planets that are irradiated by a central primary, in particular their reflection spectra, albedos, and transits. Aspects of the latest theory of Jupiter and Saturn are also presented. Throughout, we highlight the effects of condensates, clouds, molecular abundances, and molecular/atomic opacities in brown dwarf and giant planet atmospheres and summarize the resulting spectral diagnostics. Where possible, the theory is put in its current observational context.Comment: 67 pages (including 36 figures), RMP RevTeX LaTeX, accepted for publication in the Reviews of Modern Physics. 30 figures are color. Most of the figures are in GIF format to reduce the overall size. The full version with figures can also be found at: http://jupiter.as.arizona.edu/~burrows/papers/rm

Status of NSLS-II booster

The National Synchrotron Light Source II is a third generation light source under construction at Brookhaven National Laboratory. The project includes a highly optimized 3 GeV electron storage ring, linac pre-injector and full-energy booster-synchrotron. Budker Institute of Nuclear Physics builds booster for NSLS-II. The booster should accelerate the electron beam continuously and reliably from minimal 170 MeV injection energy to maximal energy of 3.15 GeV and average beam current of 20 mA. The booster shall be capable of multi-bunch and single bunch operation. This paper summarizes the status of NSLS-II booster.Национальный источник синхротронного излучения II является синхротроном третьего поколения, созданным в Брукхевенской национальной лаборатории. Проект включает: высокооптимизированное накопительное кольцо на 3 ГэВ, линейный ускоритель и бустерный синхротрон на полную энергию. Институт ядерной физики им. Г.И. Будкера создает бустер для NSLS-II. Бустер должен надежно и непрерывно ускорять пучок электронов от минимальной энергии инжекции 170 МэВ до максимальной энергии 3,15 ГэВ с током пучка 20 мА. Бустер должен быть способен работать в односгустковом и многосгустковом режимах. Эта статья суммирует состояние дел по бустеру для NSLS-II.Національне джерело синхротронного випромінювання II є синхротроном третього покоління, створеним у Брукхевенській національній лабораторії. Проект включає: високооптимізоване накопичувальне кільце на 3 ГеВ, лінійний прискорювач і бустерний синхротрон на повну енергію. Інститут ядерної фізики ім. Г.І. Будкера створює бустер для NSLS-II. Бустер повинен надійно і безперервно прискорювати пучок електронів від мінімальної енергії інжекції 170 МеВ до максимальної енергії 3,15 ГеВ зі струмом пучка 20 мА. Бустер повинен бути здатний працювати в односгустковому і багатосгустковому режимах. Ця стаття підсумовує стан справ по бустеру для NSLS-II

Spectral analysis of water vapour in cool stars

Peer reviewe