Computer simulation studies on the solvation of aliphatic hydrocarbons in 6.9 M aqueous urea solution

Trzesniak, Daniel; Vegt, Nico F. A. van der; Gunsteren, Wilfred F. van

doi:10.1039/b314105e

Cited by 86 publications

(126 citation statements)

References 52 publications

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“…The thermodynamic properties, such as energy and density of mixing, are of particular importance when the free energy of solvation and folding of solutes is to be calculated. [8,9,[41][42][43] The properties of a mixture of two solvents need not be a linear function of its composition, as illustrated for water/ dimethyl sulfoxide (DMSO) mixtures in Figure 9. Only the dielectric permittivity e shows a linear behavior, while the other properties considered show different types of nonlinearity.…”

Section: Methodsmentioning

confidence: 99%

Biomolecular Modeling: Goals, Problems, Perspectives

et al. 2006

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Computation based on molecular models is playing an increasingly important role in biology, biological chemistry, and biophysics. Since only a very limited number of properties of biomolecular systems is actually accessible to measurement by experimental means, computer simulation can complement experiment by providing not only averages, but also distributions and time series of any definable quantity, for example, conformational distributions or interactions between parts of systems. Present day biomolecular modeling is limited in its application by four main problems: 1) the force-field problem, 2) the search (sampling) problem, 3) the ensemble (sampling) problem, and 4) the experimental problem. These four problems are discussed and illustrated by practical examples. Perspectives are also outlined for pushing forward the limitations of biomolecular modeling.

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Section: Methodsmentioning

confidence: 99%

Biomolecular Modeling: Goals, Problems, Perspectives

et al. 2006

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“…A decomposition into local (first shell), and distant (second, third shell, etc) density changes demonstrated a degree of proportionality between the two for most cosolvents (but not TFE) [41]. Additional studies of the properties of hydrocarbons in urea and other cosolvent solutions have also been performed and analyzed using KB theory [101,102]. A study of cavity formation in urea solutions indicated that the free energy for cavity formation is essentially independent of the urea model used [71].…”

Section: Computer Simulation Of Cosolvent Effectsmentioning

confidence: 96%

“…This was subsequently developed into a consistent picture of changes in solubility [41], including the ability to eliminate one of the KB integrals using the solute pmv [71]. Cosolvent effects on small hydrocarbons have also been investigated by van der Vegt and coworkers [101,102]. Shimizu and also Shulgin and Ruckenstein have applied similar approaches to understand salting in and out effects on protein solubility [88,103], which follow the framework developed for smaller solutes [87,104].…”

Section: Applications Of Kb Theory To Systems Of Biological Interestmentioning

confidence: 96%

Recent Applications of Kirkwood–Buff Theory to Biological Systems

Pierce

Kang

Aburi

et al. 2007

Cell Biochem Biophys

199

294

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The effect of cosolvents on biomolecular equilibria has traditionally been rationalized using simple binding models. More recently, a renewed interest in the use of Kirkwood-Buff (KB) theory to analyze solution mixtures has provided new information on the effects of osmolytes and denaturants and their interactions with biomolecules. Here we review the status of KB theory as applied to biological systems. In particular, the existing models of denaturation are analyzed in terms of KB theory, and the use of KB theory to interpret computer simulation data for these systems is discussed.

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“…Applying the zero cosolvent concentration limit for the case of sparingly soluble solutes we have, (36) where it is implied that the KB integrals correspond to the distributions observed at infinite dilution of both solute and cosolvent. Using our relationships for the solute pmv and the properties of salt solutions (Equation 14 or Equation 32) this can be expressed in an equivalent form, (37) where we have used the fact that ρ 3 G +− → 1 as ρ 3 → 0, 28 and the zero superscript indicates a property of the pure solvent. Alternatively, using the molality concentration (38) which can be written, (39) Equation 38 and Equation 39 were previously derived by Mazo.…”

Section: Salting Out Constantsmentioning

confidence: 99%

On the Theory of Solute Solubility in Mixed Solvents

Smith

Mazo

2008

J. Phys. Chem. B

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A series of equations are developed for the study of the effects of cosolvents on the solubility of a solute in mixed solutions where the solute displays a finite solubility. The equations differ depending on the scale used for the solute (and cosolvent) concentrations. The expressions use Kirkwood-Buff integrals to relate the changes in solubility to changes in the local solution composition around the solute, and can be applied to study any type of ternary system including electrolyte cosolvents. The expressions provided here differ from previous approaches due to the use of a semi open ensemble, and the extension to finite solute solubilities.

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Computer simulation studies on the solvation of aliphatic hydrocarbons in 6.9 M aqueous urea solution

Cited by 86 publications

References 52 publications

Biomolecular Modeling: Goals, Problems, Perspectives

Biomolecular Modeling: Goals, Problems, Perspectives

Recent Applications of Kirkwood–Buff Theory to Biological Systems

On the Theory of Solute Solubility in Mixed Solvents

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