Comment on “The Role of Concentration Dependent Static Permittivity of Electrolyte Solutions in the Debye–Hückel Theory”

Valiskó, Mónika; Boda, Dezső

doi:10.1021/acs.jpcb.5b07750

Cited by 23 publications

(31 citation statements)

References 23 publications

(62 reference statements)

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“…4 for La 3+ and Cl − , respectively, in LaCl 3 . This figure explains why the qualitative agreement for La 3+ is so valuable (the corresponding figure for Ca 2+ can be found in our previous papers [24,25]). The II term goes down to −20kT and the IW term goes up to 20kT at concentrations close to saturation.…”

Section: Resultssupporting

confidence: 59%

Activity coefficients of individual ions in LaCl₃from the II+IW theory

Valiskó

Boda

2017

Molecular Physics

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We investigate the individual activity coefficients of ions in LaCl3 using our theory that is based on the competition of ion-ion (II) and ion-water (IW) interactions (Vincze et al., J. Chem. Phys. 133, 154507, 2010). The II term is computed from Grand Canonical Monte Carlo simulations on the basis of the implicit solvent model of electrolytes using hard sphere ions with Pauling radii. The IW term is computed on the basis of Born's treatment of solvation using experimental hydration free energies.The results show good agreement with experimental data for La 3+ . This agreement is remarkable considering the facts that (i) the result is the balance of two terms that are large in absolute value (up to 20kT ) but opposite in sign , and (ii) that our model does not contain any adjustable parameter.All the parameters used in the model are taken from experiments: concentration dependent dielectric constant, hydration free energies, Pauling radii.

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Section: Resultssupporting

confidence: 59%

Activity coefficients of individual ions in LaCl₃from the II+IW theory

Valiskó

Boda

2017

Molecular Physics

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“…In the GlyR-Apo, the pore is relatively narrow and constricted prominently at Leu9′ (pore radius ~ 1.4 Å) and Thr13′ (pore radius ~ 2.2 Å). The pore dimensions at positions Ala20′ and Pro-2′ are also below the Born radius for the solvated chloride ion which is 2.26 Å (the Pauling radius for chloride ion is 1.81 Å) 28 and are therefore likely barriers to ion permeation ( Fig 1B). The M2 helices show partial unwinding between Gly17′ and Ala20′, a feature that is consistent with the dynamic behavior of this region previously noted in NMR studies of the isolated GlyR TMD 29 .…”

Section: The Permeation Pathwaymentioning

confidence: 99%

Mechanisms of activation and desensitization of full-length glycine receptor in membranes

Kumar

Basak

Rao

et al. 2019

Preprint

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Glycinergic synapses play a central role in motor control and pain processing in the central nervous system. Glycine receptors (GlyR) are key players in mediating fast inhibitory neurotransmission at these synapses. While previous high-resolution structural studies have provided insights into the molecular architecture of GlyR, several mechanistic questions pertaining to channel function are still unknown. Here, we present Cryo-EM structures of the full-length GlyR protein reconstituted into lipid nanodiscs that are captured in the unliganded (closed) and glycine-bound (open and desensitized) conformations. A comparison of the three states reveals global conformational changes underlying GlyR channel gating. The functional state assignments were validated by molecular dynamics simulations of the structures incorporated in a lipid bilayer. Observed permeation events are in agreement with the anion selectivity of the channel and the reported single-channel conductance of GlyR. These studies establish the structural basis for gating, selectivity, and single-channel conductance of GlyR in a physiological environment.

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“…It has becoming accepted that a Born‐type equation 39 shall be included in order to describe the ion‐solvent interactions when modeling an electrolyte solution, with either the Debye–Hückel or the mean spherical approximation theory 22,23,29,37,40‐48 . It has been shown 22,35 that a full version of the Debye–Hückel theory naturally contains a contribution for the ion‐solvent interactions, which is essentially equivalent to the Born equation used in most of the aforementioned references 45 . In this section, however, in order to distinguish these two different contributions, the Debye–Hückel theory is still used to only represent the ion‐ion interactions, while the Born equation is used for the ion‐solvent interactions.…”

Section: Introductionmentioning

confidence: 99%

“…It was “discovered” by Zarubin and Pavlov 25 why the theory is blind to the size dissimilarity, but it needs to be pointed out that this discovery was only based on the extended Debye–Hückel law, which did not take the ion‐solvent interactions into account. There are discussions which size parameter shall be used in the Debye–Hückel theory and the Born equation 37,45,49,50 . The same parameter was used in both contributions in some studies, 22,35 and different size parameters were used in some other cases 29,45,51 …”

Section: Introductionmentioning

confidence: 99%

Predicting activity coefficients with the Debye–Hückel theory using concentration dependent static permittivity

et al. 2020

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In order to investigate the impacts of a concentration dependent static permittivity in the Debye-Hückel theory, two electrostatic Helmholtz free energy models and four activity coefficient models, with the ion-solvent interactions naturally included, are derived under different assumptions. The effects of static permittivity and model parameters are analyzed by predicting the mean ionic activity coefficients. It is found out that it is reasonable to assume a constant static permittivity in deriving the electrostatic Helmholtz free energy model but it is highly recommended to take the concentration dependence of static permittivity into account in subsequent calculations of thermodynamic properties. The activity coefficient model derived in this way accurately predicts the mean ionic activity coefficients of the investigated systems up to 0.1 mol/kg H 2 O, which indicates that the size parameters in the Debye-Hückel theory might be determined in advance before it is integrated into a more complete thermodynamic model.

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Comment on “The Role of Concentration Dependent Static Permittivity of Electrolyte Solutions in the Debye–Hückel Theory”

Cited by 23 publications

References 23 publications

Activity coefficients of individual ions in LaCl₃from the II+IW theory

Activity coefficients of individual ions in LaCl₃from the II+IW theory

Mechanisms of activation and desensitization of full-length glycine receptor in membranes

Predicting activity coefficients with the Debye–Hückel theory using concentration dependent static permittivity

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Comment on “The Role of Concentration Dependent Static Permittivity of Electrolyte Solutions in the Debye–Hückel Theory”

Cited by 23 publications

References 23 publications

Activity coefficients of individual ions in LaCl3from the II+IW theory

Activity coefficients of individual ions in LaCl3from the II+IW theory

Mechanisms of activation and desensitization of full-length glycine receptor in membranes

Predicting activity coefficients with the Debye–Hückel theory using concentration dependent static permittivity

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Product

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Activity coefficients of individual ions in LaCl₃from the II+IW theory

Activity coefficients of individual ions in LaCl₃from the II+IW theory