Blue copper proteins are categorized into three types (type1, type2, and type3) by their structures and functions. Azurin is one of the type 1 blue copper protein. The structure consists of eight β strands and an α helix with 128 residues. Azurin has the functionality of electron transfer because of their prominent reactivity. The active site of azurin consists of a copper ion and five ligand r...

Throughout the world, large numbers of manual workers perform physically demanding labour in conditions of high environmental heat stress. Although the importance of adequate hydration in combating heat stress is universally recognized, studies in a range of worker groups have demonstrated a disturbingly poor hydration level in a high proportion of at-risk workers. Management of work in hot env...

In the asymmetric unit of the title compound, C(13)H(11)N(3)OS·0.5H(2)O, there are two independent mol-ecules of 4-benzyl-3-(2-fur-yl)-1H-1,2,4-triazole-5(4H)-thione and a water mol-ecule of hydration. The conformation of the two organic mol-ecules is slightly different, the dihedral angles formed by the furyl and triazole rings being 5.63 (15) and 17.66 (13)°. The water mol-ecule of hydration ...

Crystalline cellulose, the most abundant natural polymer on earth, features exceptional physical and mechanical properties. Using atomistic simulation, this study reports behavior of cellulose-cellulose nanocrystal hydrophilic interface systematically examines impact loading direction, interfacial moisture, misalignment surface types. The density, orientation or distribution hydrogen bonds are ...

The importance of determining skin hydration has over the years prompt the development of many instruments and methods, specifically designed to assess this parameter or water contents especially in the stratum corneum, and have greatly matured to suit different anatomical sites and measure multiple attributes. Of those, Near Infrared Spectroscopy (NIRS) has gained wide interest as a precise, s...

Ab initio molecular dynamics simulations were performed to investigate the effects of nanoscale confinement on the structural and dynamical properties of aqueous triflic acid (CF3SO3H). Single-walled carbon nanotubes (CNTs) with diameters ranging from ∼11 to 14 Å were used as confinement vessels, and the inner surface of the CNT were either left bare or fluorinated to probe the influence of the...

Intermolecular interactions in the aqueous phase must compete with the interactions between the two binding partners and their solvating water molecules. In biological systems, water molecules in protein binding sites cluster at well-defined hydration sites and can form strong hydrogen-bonding interactions with backbone and side-chain atoms. Displacement of such water molecules is only favorabl...

The synthesis of organic nitriles without using toxic cyanides is in great demand but challenging to make. Here we report an environmentally benign and cost-efficient synthesis of nitriles from the direct oxidative cyanation of primary carbon-hydrogen bonds with easily available molecular oxygen and urea. The key to this success is to design and synthesize manganese oxide catalysts fixed inside...

Borohydride salts have been considered as good prospects for transportable hydrogen storage materials, with molecular hydrogen released via hydrolysis. We examine details of the hydration of sodium borohydride by the combination of X-ray absorption spectroscopy and first principles' theory. Compared to solid sodium borohydride, the aqueous sample exhibits an uncharacteristically narrow absorpti...