The physical properties of confined water can differ dramatically from those of bulk water. Hydration water associated with polysaccharides provides a particularly interesting example of confined water, because differences in polysaccharide structure provide different spatially confined environments for water sorption. We have used attenuated total reflection infrared (ATR-IR) spectroscopy to i...

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...

We have performed a multivariate logistic regression analysis to establish a statistical correlation between the structural properties of water molecules in the binding site of a free protein crystal structure, with the probability of observing the water molecules in the same location in the crystal structure of the ligand-complexed form. The temperature B-factor, the solvent-contact surface ar...

What is structure of water surrounding proteins remains as one of fundamental unsolved problems of science. Methods in biophysics only provide qualitative description of the structure and thus clarifying the collective phenomena of a huge number of water molecules is still beyond intuition in biophysics. We introduce a simulation-based data mining approach that quantitatively model the structur...

abstract water is a vital resource for every biological and human phenomena. nowadays, water management and conservation has a great importance not only in developing countries, but also in developed countries. in traditional economics, water is not taken into consideration as a factor of production in the national accounts. nevertheless in reality, water is the primary input of many goods and ...

The hydration structure of two actinoid ions of different charge, Cm(III) and Th(IV), was investigated. Density Functional Theory, DFT-based molecular dynamics and the single sweep method were used to obtain free energy landscapes of ion-water coordination. Free energy curves as a function of the ion-water coordination number were obtained for both ions. The number of water molecules in the fir...

According to the general planning requirements of Outside Management Center (OMC for short) of Hongqiao Airport and on the basis of water management business description, this paper divides three levels for the water information system management structure, designs the overall structure of the water information system, analyses the function of the system structure, and then applies the data min...

rade control structures are used to control bed erosion in steep small rivers mostly in the mountains. scour downstream of this structure can lead to failure. over the past years, the effect of different variables on this phenomena have been studied, however the effect of upward seepage which is common due to head difference of the banks water table or water surface level between the upstream a...

The solution structure of bovine pancreatic trypsin inhibitor (BPTI) at a pressure of 2 kbar is presented. The structure was calculated as a change from an energy-minimized low-pressure structure, using (1)H chemical shifts as restraints. The structure has changed by 0.24 A RMS, and has almost unchanged volume. The largest changes as a result of pressure are in the loop 10-16, which contains th...

Statistical geometry is employed for a quantitative description of deviations from regular octahedrality of water around monovalent ions and from regular tetrahedrality of solvent water around water molecules. For these deviations a new criterion is presented by taking into account octahedral and tetrahedral spatial symmetry groups. A geometrical definition of structure making and structure bre...