The H-bond inventory approach is used commonly to interpret data involving changes in the number or types of protein hydrogen bonds. I point out here that this approach gives an incorrect answer either for the standard free energy or enthalpy of the reaction between simple amides and water. On the other hand, an electrostatic solvation approach fits almost within error the polar solvation free ...

Z. Naturforsch. 54 b, 193-199 (1999); received September 23, 1998 Solvation Structure, EXAFS, ab initio Molecular Orbital Method, Copper(I) Ion The structure parameters around the Cu(I) ion in pyridine (PY), 4-methylpyridine (4MPY), 2-methylpyridine (2MPY), 2,6-dimethylpyridine (26DMPY), and acetonitrile (AN) were de­ termined by the extended X-ray absorption fine structure (EXAFS) method. The ...

the ultrasonic velocity, density and viscosity of some schiff bases of 4-amino benzoic acid  were measured in 1,4-dioxane and dimethylformamide at 308.15 k. various acoustical properties such as isentropic compressibility (ks), rao’s molar sound function (rm), the van der waals constant (b), molar compressibility (w), inter molecular free length (lf), relaxation strength (r), internal pressure ...

The stepwise solvation-equilibrium model of Stokes and Robinson isused for a description of departures from ideality in ionic solutions. It is shown howto construct a thermodynamically consistent model including solvation effects. Sim-ple expressions are derived for the mean ion solvation number. The model is appliedto strong electrolyte solutions (pure water+salt and mixed aque...

Molecular docking is an important tool for the discovery of new biologically active molecules given that the receptor structure is known. An excellent environment for the development of new methods and improvement of the current methods is being provided by the rapid growth in the number of proteins with known structure. The evaluation of the solvation energies outstands among the challenges fo...

We measure the solvation free energy, Δμ*, for hard spheres and Lennard-Jones particles in a number of artificial liquids made from modified water models. These liquids have reduced hydrogen bond strengths or altered bond angles. By measuring Δμ* for a number of state points at P = 1 bar and different temperatures, we obtain solvation entropies and enthalpies, which are related to the temperatu...

The formation of structured hydrogen bond networks in the solvation shells immediate to hydrophobic solutes is crucial for a large number of water mediated processes. A long lasting debate in this context regards the mutual influence of the hydrophobic solute into the bulk water and the role of the hydrogen bond network of the bulk in supporting the solvation structure around a hydrophobic mole...

In previous work, one of us calculated the Solvation force of hard ellipsoid fluid with hard Gaussian overlap potential using hard needle wall interaction and non-linear equation proposed by Grimson- Rickyazen. In present work, using density functional theory and extended restricted orientation model, the solvation force of hard ellipsoid fluid in presence of more realistic rod- sphere and rod-...

The acidity constants (pKa) of thirty four (34) ;-substituted carboxylic acids in aqueous solution havebeen calculated using conductor-like polarizable continuum (C-PCM) solvation model. The gasphaseenergies at the Density Functional Theory (DFT-MPW1PW91) and solvation energies atHartree Fock (HF) are combined to estimate the pKa values which are very close to the experimentalvalues where, and ...