Solvation thermodynamics of polar molecules in aqueous solution by the XRISM method

Lee, Pil; Maggiora, Gerald M.

doi:10.1021/j100141a045

Cited by 45 publications

(69 citation statements)

References 10 publications

(13 reference statements)

Supporting

Mentioning

Contrasting

Order By: Relevance

“…[25][26][27] Their results are now understandable. In this section, we apply the free energy functional to more realistic systems.…”

Section: Opls United-atom and All-atom Modelsmentioning

confidence: 88%

Free energy of solvation for the reference interaction site model: Critical comparison of expressions

Ten‐no

2001

The Journal of Chemical Physics

View full text Add to dashboard Cite

Hydration structure and stability of Met-enkephalin studied by a three-dimensional reference interaction site model with a repulsive bridge correction and a thermodynamic perturbation method Hydration free energy of hydrophobic solutes studied by a reference interaction site model with a repulsive bridge correction and a thermodynamic perturbation method Potentials of mean force of simple ions in ambient aqueous solution. II. Solvation structure from the threedimensional reference interaction site model approach, and comparison with simulations Solvation structure and stability of peptides in aqueous solutions analyzed by the reference interaction site model theory

show abstract

“…[25][26][27] Their results are now understandable. In this section, we apply the free energy functional to more realistic systems.…”

Section: Opls United-atom and All-atom Modelsmentioning

confidence: 88%

Free energy of solvation for the reference interaction site model: Critical comparison of expressions

Ten‐no

2001

The Journal of Chemical Physics

View full text Add to dashboard Cite

show abstract

“…Although the 1D RISM/GF free energy expression provides better agreement with experimental data for some solutes, 132 it is not widely used because it does not properly account for molecular effects for polar solutes. 135 More recently, Ten-no and Iwata 308 have proposed the Partial Wave (1D RISM/PW) model, which is derived from a distributed partial wave expansion of solvent molecules around the solute:…”

Section: End-point Sfe Functionals In 1d Rismmentioning

confidence: 99%

Solvation Thermodynamics of Organic Molecules by the Molecular Integral Equation Theory: Approaching Chemical Accuracy

2015

View full text Add to dashboard Cite

“…The Gaussian fluctuation approximation (GF) [47, 48] has been shown to produce better results than HNC in many [48, 78] but not all [43, 49] cases. It has the form…”

Section: Appendix A1 Gaussian Fluctuation Approximationmentioning

confidence: 99%

Small molecule hydration energy and entropy from 3D-RISM

Johnson

Case

Yamazaki³

et al. 2016

J. Phys.: Condens. Matter

View full text Add to dashboard Cite

Implicit solvent models offer an attractive way to estimate the effects of a solvent environment on the properties of small or large solutes without the complications of explicit simulations. One common test of accuracy is to compute the free energy of transfer from gas to liquid for a variety of small molecules, since many of these values have been measured. Studies of he temperature dependence of these values (i.e. solvation enthalpies and entropies) can provide additional insights into the performance of implicit solvent models. Here, we show how to compute temperature derivatives of hydration free energies for the 3D-RISM integral equation approach. Results for 1123 small drug-like molecules (both neutral and charged) in water are compared to results from molecular dynamics simulations and to experiment. The uncorrected results are rather poor, but it is known that errors are strongly correlated with the partial molar volumes of the solutes. We examine several linear solvation Gibbs energy correction schemes and extend them to deal with solvation ethalpies and entropies.

show abstract

Solvation thermodynamics of polar molecules in aqueous solution by the XRISM method

Cited by 45 publications

References 10 publications

Free energy of solvation for the reference interaction site model: Critical comparison of expressions

Free energy of solvation for the reference interaction site model: Critical comparison of expressions

Solvation Thermodynamics of Organic Molecules by the Molecular Integral Equation Theory: Approaching Chemical Accuracy

Small molecule hydration energy and entropy from 3D-RISM

Contact Info

Product

Resources

About