Solvation forces are crucial determinants in the equilibrium between the folded and unfolded state of proteins. Particularly interesting are the solvent forces of denaturing solvent mixtures on folded and misfolded states of proteins involved in neurodegeneration. The C-terminal globular domain of the ovine prion protein (1UW3) and its analogue H2H3 in the α-rich and β-rich conformation were us...

Rhodopsin is a light-driven G-protein-coupled receptor that mediates signal transduction in eyes. Internal water molecules mediate activation of the receptor in a rhodopsin cascade reaction and contribute to conformational stability of the receptor. However, it remains unclear how internal water molecules exchange between the bulk and protein inside, in particular through a putative solvent por...

Water is known to play a crucial role in protein structure, flexibility and activity. The use of molecular dynamics simulations allows detailed studies of complex protein-solvent interactions. Cluster analysis and density-based approaches have been successfully used for the identification and analysis of conserved water molecules and hydration patterns of proteins. However, appropriate tools fo...

Ionic species often play important roles in chemical reactions occurring in water and other solvents, but it has been elusive to determine the solvent-dependent molecular structure with atomic resolution. The triiodide ion has a molecular structure that sensitively changes depending on the type of solvent and its symmetry can be broken by strong solute-solvent interaction. Here, by applying pum...

A simple, rapid and efficient method has been developed for the extraction, preconcentration and determination of cobalt (II) and nickel (II) ions in water samples by air-assisted liquid-liquid microextraction (AALLME) coupled with graphite furnace atomic absorption spectrometry (GFAAS). In the proposed method, much less volume of an organic solvent was used as the extraction solvent in the abs...

Recent extension of mean spherical approximation (MSA) for electrolyte solution has been employed to investigate the non-ideality in Born-free energy of solvation of a rigid, mono-positive ion in binary dipolar mixtures of associating (ethanol–water) and non-associating (dimethylsulfoxide– acetonitrile) solvents. In addition to the dipole moments, the solvent size ratio and ion size have been t...

The wettability of aquifer rocks is a key physical parameter which exerts an important control on the transport, residual trapping, distribution and eventual fate of chlorinated hydrocarbon solvents (CHSs) released into the subsurface. Typically chlorinated solvents are assumed to be non-wetting in water saturated rocks and unconsolidated sediments. However industrially formulated solvent produ...

An approach is developed to obtain statistical properties similar to those of an infinite bulk system from computer simulations of a finite cluster. A rigorous theoretical formulation is given for the solvent boundary potential which takes the influence of the surrounding bulk into account. The solvent boundary potential is the configuration-dependent solvation free energy of an effective clust...

BACKGROUND This study evaluated the effect of the solvent on the extraction of antioxidant compounds from black mulberry (Morus nigra), blackberry (Rubus ulmifolius) and strawberry (Fragaria x ananassa). Different extracts of each berry were evaluated from the determination of total phenolic content, anthocyanin content and antioxidant capacity, and data were applied to the principal component ...