منابع مشابه
Solvation Parameters. 2. A Simplified Molecular Topology to Generate Easily Optimized Values
This paper describes a generalized method to establish the values of the five solvation parameters of solutes, which reflect, together with the five solvation parameters of solvents, the intermolecular forces involved in solutions and in some biological phenomena. The tool applied for this purpose is a simplified molecular topology (SMT), which principally takes into account, for each atom of a...
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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...
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The dynamics of solvation of newly created dipoles is discussed. Developments of standard continuum models to include non-Debye dielectric response and saturation effects are described. Equilibrium and non-equilibrium molecular-dynamics simulations of ST2 model water are described. The simulations predict non-exponential solvation dynamics as a result of the radial dependence of the solvent res...
متن کاملSolvation in supercritical water *
Cochran, H.D., Cummings, P.T. and Karaborni, S., 1992. Solvation in supercritical water. Fluid Phase Equilibria, 71: 1-16. The aim of this work is to determine the solvation structure in supercritical water compared with that in ambient water and in simple supercritical solvents. Molecular dynamics studies have been undertaken of systems that model ionic sodium and chloride, atomic argon, and m...
متن کاملDipole solvation in dielectrics.
This paper presents an exact solution for the free energy of linear solvation of a dipolar solute in an arbitrary dielectric material with a microscopic spectrum of polarization fluctuations. The solution is given in terms of wave vector-dependent longitudinal and transverse structure factors of the polarization fluctuations in the pure dielectric. Good agreement with computer simulations of di...
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ژورنال
عنوان ژورنال: Química Nova
سال: 2010
ISSN: 0100-4042
DOI: 10.1590/s0100-40422010001000031