Journal ArticleDOI
The Free Energy of Hydration of Gaseous Ions, and the Absolute Potential of the Normal Calomel Electrode
TLDR
In this article, the free energies of hydration of the alkali and halide ions are found to agree reasonably well with the simple expression of Born (ΔF=(1−1/D)Ne2/2re) for solution of charged spheres in a dielectric medium, provided the crystal radii are suitably modified so as to correspond to the radii of the cavities in the dielectrics.Abstract:
The free energies of hydration of the alkali and halide ions are found to agree reasonably well with the simple expression of Born (—ΔF=(1–1/D)Ne2/2re) for solution of charged spheres in a dielectric medium, provided the crystal radii are suitably modified so as to correspond to the radii of the cavities in the dielectric medium. The results show that the dielectric constant of water remains large even in the intense field next to the ion. The entropies of hydration are also found to be consistent with these radii. Because of the simplicity of this calculation, the resulting free energies of solution of individual ions are considered to be a priori the most probable and are used to calculate a value of —0.50 volt for the absolute potential of the calomel half‐cell.read more
Citations
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Quantum mechanical continuum solvation models.
TL;DR: This paper presents a meta-modelling procedure called "Continuum Methods within MD and MC Simulations 3072", which automates the very labor-intensive and therefore time-heavy and expensive process of integrating discrete and continuous components into a discrete-time model.
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Universal solvation model based on solute electron density and on a continuum model of the solvent defined by the bulk dielectric constant and atomic surface tensions.
TL;DR: The SMD model may be employed with other algorithms for solving the nonhomogeneous Poisson equation for continuum solvation calculations in which the solute is represented by its electron density in real space, including, for example, the conductor-like screening algorithm.
Journal ArticleDOI
Determination of Alkali and Halide Monovalent Ion Parameters for Use in Explicitly Solvated Biomolecular Simulations
InSuk Joung,Thomas E. Cheatham +1 more
TL;DR: These efforts to build better models of the monovalent ions within the pairwise Coulombic and 6-12 Lennard-Jones framework are described, where the models are tuned to balance crystal and solution properties in Ewald simulations with specific choices of well-known water models.
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The Hofmeister effect and the behaviour of water at interfaces.
TL;DR: The first general, detailed qualitative molecular mechanism for the origins of ion-specific (Hofmeister) effects on the surface potential difference at an air-water interface is proposed; this mechanism suggests a simple model for the behaviour of water at all interfaces, regardless of whether the non-aqueous component is neutral or charged, polar or non-polar.
Journal ArticleDOI
Mechanism of anion permeation through channels gated by glycine and gamma-aminobutyric acid in mouse cultured spinal neurones.
TL;DR: The ion‐selective and ion transport properties of glycine receptor and gamma‐aminobutyric acid receptor channels in the soma membrane of mouse spinal cord neurones were investigated using the whole‐cell, cell‐attached and outside‐out patch versions of the patch‐clamp technique, indicating that GlyR and GABAR channels are multi‐conductance‐state channels.
References
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Journal ArticleDOI
A Theory of Water and Ionic Solution, with Particular Reference to Hydrogen and Hydroxyl Ions
J. D. Bernal,R. H. Fowler +1 more
TL;DR: In this paper, the spectral and x-ray properties of water and ionic solutions have been deduced quantitatively in good agreement with experiment using a model of the water molecule derived from spectral and X-ray data.
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