The conformation of a polymer chain in solution is coupled to the local structure of the surrounding solvent and can undergo large changes in response to variations in solvent density and temperature. The many-body effects of solvent on the structure of an n-mer polymer chain can be formally mapped to an exact n-body solvation potential. Here, we use a pair decomposition of this n-body potentia...

Articles you may be interested in Polarization effects on the solvation dynamics of coumarin C153 in ionic liquids: Components and their cross-correlations Polar solvation dynamics of coumarin 153 by ultrafast time-resolved fluorescence Solvation dynamics in protein environments: Comparison of fluorescence upconversion measurements of coumarin 153 in monomeric hemeproteins with molecular dynami...

An empirical continuum solvation model, solvation free energy density (SFED), has been developed to calculate solvation free energies of a molecule in the most frequently used solvents. A generalized version of the SFED model, generalized-SFED (G-SFED), is proposed here to calculate molecular solvation free energies in virtually any solvent. G-SFED provides an accurate and fast generalized fram...

We report a photoelectron spectroscopy and computational study of hydrated N3 anion clusters, N3(H2O)n (n ) 0-16), in the gas phase. Photoelectron spectra of the solvated azide anions were observed to consist of a single peak, similar to that of the bare N3, but the spectral width was observed to broaden as a function of cluster size due to solvent relaxation upon electron detachment. The adiab...

Abraham model L solute descriptors have been determined for 149 additional C11 to C42 monomethylated and polymethylated alkanes based on published Kovat’s retention indices upon gas–liquid chromatographic measurements. The calculated descriptors, in combination with previously correlations, can be used predict a number of very important chemical thermodynamic properties including partition coef...

A new method is proposed for calculating aqueous solvation free energy based on atom-weighted solvent accessible surface areas. The method, SAWSA v2.0, gives the aqueous solvation free energy by summing the contributions of component atoms and a correction factor. We applied two different sets of atom typing rules and fitting processes for small organic molecules and proteins, respectively. For...

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 ...

Solvation free energy is a fundamental thermodynamic quantity that should be determined to estimate various physicochemical properties of a molecule and the desolvation cost for its binding to macromolecular receptors. Here, we propose a new solvation free energy function through the improvement of the solvent-contact model, and test its applicability in estimating the solvation free energies o...

Solvation is an elementary process in nature and is of paramount importance to more sophisticated chemical, biological and biomolecular processes. The understanding of solvation is an essential prerequisite for the quantitative description and analysis of biomolecular systems. This work presents a Lagrangian formulation of our differential geometry based solvation models. The Lagrangian represe...

The solvation shell dynamics of supercritical water is analyzed by molecular dynamics simulation with emphasis on its relationship to the translational and rotational dynamics. The relaxation times of the solvation number (tau S), the velocity autocorrelation function (tau D), the angular momentum correlation function (tau J), and the second-order reorientational correlation function (tau 2R) a...