On the Nonpolar Hydration Free Energy of Proteins:  Surface Area and Continuum Solvent Models for the Solute−Solvent Interaction Energy

2003 ◽  
Vol 125 (31) ◽  
pp. 9523-9530 ◽  
Author(s):  
Ronald M. Levy ◽  
Linda Y. Zhang ◽  
Emilio Gallicchio ◽  
Anthony K. Felts
Keyword(s):  
Free Energy ◽  
Interaction Energy ◽  
Surface Area ◽  
Hydration Free Energy ◽  
Solvent Interaction ◽  
Solvent Models ◽  
Solute Solvent Interaction ◽  
Continuum Solvent Models

Generalized Born implicit solvent models for small molecule hydration free energies

2017 ◽  
Vol 19 (2) ◽  
pp. 1677-1685 ◽  
Author(s):  
Martin Brieg ◽  
Julia Setzler ◽  
Steffen Albert ◽  
Wolfgang Wenzel
Keyword(s):  
Free Energy ◽  
Small Molecules ◽  
Implicit Solvent ◽  
Free Energies ◽  
Hydration Free Energy ◽  
Energy Estimation ◽  
Generalized Born ◽  
Solvent Models ◽  
Molecular Force ◽  
Implicit Solvent Models

Hydration free energy estimation of small molecules from all-atom simulations was widely investigated in recent years, as it provides an essential test of molecular force fields and our understanding of solvation effects.

Basis set dependence of solute-solvent interaction energy of benzene in water: A HF/DFT study

2008 ◽  
Vol 29 (11) ◽  
pp. 1725-1732 ◽  
Author(s):  
Laban Bondesson ◽  
Elias Rudberg ◽  
Yi Luo ◽  
Paweł Sałek
Keyword(s):  
Interaction Energy ◽  
Basis Set ◽  
Dft Study ◽  
Solvent Interaction ◽  
Solute Solvent Interaction

Effets de solvant sur les fréquences des vibrateurs CD et CH de quelques haloformes

1970 ◽  
Vol 48 (21) ◽  
pp. 3362-3373 ◽  
Author(s):  
Inga Rossi ◽  
Nguyen-Van- Thanh ◽  
Claude Brodbeck ◽  
Claude Haeusler
Keyword(s):  
Frequency Shift ◽  
Interaction Energy ◽  
Liquid State ◽  
Cell Model ◽  
Approximation Formula ◽  
Dispersion Energy ◽  
Polar Solvents ◽  
Solvent Interaction ◽  
Solute Solvent Interaction ◽  
Induction Energy

The frequencies of the fundamental C—D and C—H stretching band and the overtones have been measured for CDCl3 and CHBr3 in some nonpolar and some slightly polar solvents.We have pointed out that the mechanical anharmonicity of these vibrations is strong and solvent-dependent. Therefore, the approximation [Formula: see text] is not valid for the vibrators considered in this work.The solute–solvent interaction energy is the sum of induction, dispersion, and orientation energies (for polar solvents). Calculations based on the cell model for the liquid state showed that induction energy is of slight influence with respect to dispersion energy, which is greatly responsible for the observed frequency shift.

Solvation thermodynamics of cyclohexane

2000 ◽  
Vol 78 (9) ◽  
pp. 1233-1241
Author(s):  
Giuseppe Graziano
Keyword(s):  
Liquid Phase ◽  
Gibbs Energy ◽  
Interaction Energy ◽  
Theoretical Approach ◽  
Excluded Volume ◽  
Pure Liquid ◽  
Solvent Interaction ◽  
Solvation Thermodynamics ◽  
Work Of Cavity Creation ◽  
Solute Solvent Interaction

The solvation thermodynamics of cyclohexane in pure liquid phase and in water is analyzed by means of the theoretical approach developed by Lee. The sum of the work of cavity creation and the dispersive solute–solvent interaction energy reproduces well the experimental Gibbs energy values over the whole temperature range 5–100°C. This implies that the purely structural solvent reorganization is an exactly compensating process in both liquids. The dispersive solute–solvent interaction energy is larger in magnitude in cyclohexane than in water, whereas the work of cavity creation is larger in water than in cyclohexane. Therefore, both terms contrast the transfer of cyclohexane from pure liquid phase to water, determining its hydrophobicity. This mechanism qualitatively corresponds to that operative in the case of benzene.Key words: hydrophobicity, cavity creation, excluded volume, dispersive interactions, enthalpy–entropy compensation.

Solvation of a sponge-like geometry

2014 ◽  
Vol 86 (2) ◽  
pp. 173-179
Author(s):  
Myfanwy E. Evans ◽  
Roland Roth
Keyword(s):  
Density Functional Theory ◽  
Free Energy ◽  
Density Functional ◽  
Solvation Free Energy ◽  
Geometric Configuration ◽  
Functional Theory ◽  
Geometric Properties ◽  
Solvent Interaction ◽  
Macroscopic Properties ◽  
Solute Solvent Interaction

Abstract Periodic entanglements of filaments and networks, which resemble sponge-like materials, are often found as self-assembled materials. The interaction between the geometry of the assembly and a solvent in its interstices can dictate the geometric configuration of the structure as well as influence macroscopic properties such as swelling and mechanics. In this paper, we show the calculation of the solvation free energy as a function of the solute–solvent interaction from hydrophilic to hydrophobic, for a candidate entanglement of filaments. We do this using the morphometric approach to solvation free energy, a method that disentangles geometric properties from thermodynamic coefficients, which we compute via density functional theory.

Erratum: Basis set dependence of solute-solvent interaction energy of benzene in water: A HF/DFT study

2011 ◽  
Vol 33 (3) ◽  
pp. 354-354
Author(s):  
Laban Bondesson ◽  
Elias Rudberg ◽  
Yi Luo ◽  
Paweł Sałek
Keyword(s):  
Interaction Energy ◽  
Basis Set ◽  
Dft Study ◽  
Solvent Interaction ◽  
Solute Solvent Interaction
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