Structural relaxation in the hydrogen-bonding liquids N-methylacetamide and water studied by optical Kerr-effect spectroscopy

Structural relaxation in the peptide model N-methylacetamide (NMA) is studied experimentally by ultrafast optical Kerr-effect spectroscopy over the normal-liquid temperature range and compared to the relaxation measured in water at room temperature. It is seen that in both hydrogen-bonding liquids, beta relaxation is present and in each case it is found that this can be described by the Cole-Cole function. For NMA in this temperature range, the alpha and beta relaxations are each found to have an Arrhenius temperature dependence with indistinguishable activation energies. It is known that the variations on the Debye function, including the Cole-Cole function, are unphysical, and we introduce two general modifications: one allows for the initial rise of the function, determined by the librational frequencies, and the second allows the function to be terminated in the alpha relaxation

A Summary of Oxidation-Reduction Potentials

A. ferric-ferrous electrode. B. mercuric-mercurous electrode. C. manganese dioxide electrodes

A Simple, Quick, and Precise Procedure for the Determination of Water in Organic Solvents

A procedure for the UV/VIS-spectroscopic determination of water by the use of a solvatochromic pyridiniumphenolate betaine is given. The water content of organic solvents is calculated by a two parameter equation from λmax of the dye. A typical, detection limit is of the order of 1 mg in 1 ml solvent for routine spectrometers. The parameters for the determination of water are given for a number of commonly used solvents

INDIGO : better geomagnetic observatories where we need them

The INDIGO project aims to improve the global coverage of digital observatories by deploying digital magnetometer systems in: i) Observatories where existing analog recording equipment is in need of upgrading. ii) Newly established digital observatories. iii) Existing digital observatories for the purpose of quality control and redundancy. In implementing the project and selecting suitable sites, special attention is paid to parts of the Earth devoid of magnetic observatories, increasing the reliability and long-term operation of existing observatories and cost-effective use of local resources. The Poster reviews the current status of the project. We examine the different steps and initiatives taken since the initiation of INDIGO in 2004 and assess their effectiveness in achieving progress towards our aims of improving global coverage and enhanced data quality

Design, synthesis, and biological evaluation of an allosteric inhibitor of HSET that targets cancer cells with supernumerary centrosomes

Centrosomes associate with spindle poles; thus, the presence of two centrosomes promotes bipolar spindle assembly in normal cells. Cancer cells often contain supernumerary centrosomes, and to avoid multipolar mitosis and cell death, these are clustered into two poles by the microtubule motor protein HSET. We report the discovery of an allosteric inhibitor of HSET, CW069, which we designed using a methodology on an interface of chemistry and biology. Using this approach, we explored millions of compounds in silico and utilized convergent syntheses. Only compound CW069 showed marked activity against HSET in vitro. The inhibitor induced multipolar mitoses only in cells containing supernumerary centrosomes. CW069 therefore constitutes a valuable tool for probing HSET function and, by reducing the growth of cells containing supernumerary centrosomes, paves the way for new cancer therapeutics

Infrared identification of hard X-ray sources in the Galaxy

The nature of the low- to intermediate-luminosity (LX ∼ 1032–34 erg s−1) source population revealed in hard band (2–10 keV) X-ray surveys of the Galactic plane is poorly understood. To overcome such problem, we cross-correlated the XMM–Newton 3XMM-DR4 survey with the infrared Two Micron All Sky Survey and Galactic Legacy Infrared Mid-Plane Survey Extraordinaire catalogues. We identified reliable X-ray–infrared associations for 690 sources. We selected 173 sources having hard X-ray spectra, typical of hard X-ray high-mass stars (kT > 5 keV), and 517 sources having soft X-ray spectra, typical of active coronae. About 18 per cent of the soft sources are classified in the literature: ∼91 per cent as stars, with a minor fraction of Wolf–Rayet (WR) stars. Roughly 15 per cent of the hard sources are classified in the literature: ∼68 per cent as high-mass X-ray stars single or in binary systems (WR, Be and high-mass X-ray binaries – HMXBs), with a small fraction of G and B stars. We carried out infrared spectroscopic pilot observations at the William Herschel Telescope for five hard X-ray sources. Three of them are high-mass stars with spectral types WN7-8h, Ofpe/WN9 and Be, and LX ∼ 1032–1033erg s−1. One source is a colliding-wind binary, while another source is a colliding-wind binary or a supergiant fast X-ray transient in quiescence. The Be star is a likely γ-Cas system. The nature of the other two X-ray sources is uncertain. The distribution of hard X-ray sources in the parameter space made of X-ray hardness ratio, infrared colours and X-ray-to-infrared flux ratio suggests that many of the unidentified sources are new γ-Cas analogues, WRs and low LX HMXBs. However, the nature of the X-ray population with Ks ≥ 11 and average X-ray-to-infrared flux ratio remains unconstrained.We acknowledge financial support from the ARCHES project (7th Framework of the European Union, no. 313146). FJC acknowledges financial support from the Spanish Ministerio de Economía y Competitividad under project AYA2012-31447.Peer Reviewe

Beyond Born-Mayer: Improved Models for Short-Range Repulsion in ab Initio Force Fields

Short-range repulsion within intermolecular force fields is conventionally described by either Lennard-Jones (<i>A</i>/<i>r</i>¹²) or Born–Mayer (<i>A</i> exp­(−<i>Br</i>)) forms. Despite their widespread use, these simple functional forms are often unable to describe the interaction energy accurately over a broad range of intermolecular distances, thus creating challenges in the development of ab initio force fields and potentially leading to decreased accuracy and transferability. Herein, we derive a novel short-range functional form based on a simple Slater-like model of overlapping atomic densities and an iterated stockholder atom (ISA) partitioning of the molecular electron density. We demonstrate that this Slater–ISA methodology yields a more accurate, transferable, and robust description of the short-range interactions at minimal additional computational cost compared to standard Lennard-Jones or Born–Mayer approaches. Finally, we show how this methodology can be adapted to yield the standard Born–Mayer functional form while still retaining many of the advantages of the Slater-ISA approach