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      Importance of Hydration and Dynamics on the Selectivity of the KcsA and NaK Channels

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          Abstract

          Fundamental concepts governing ion selectivity in narrow pores are reviewed and the microscopic factors responsible for the lack of selectivity of the NaK channel, which is structurally similar to the K +-selective KcsA channel, are elucidated on the basis of all-atom molecular dynamics free energy simulations. The results on NaK are contrasted and compared with previous studies of the KcsA channel. Analysis indicates that differences in hydration of the cation in the pore of NaK is at the origin of the lack of selectivity of NaK.

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          Why do ultrasoft repulsive particles cluster and crystallize? Analytical results from density functional theory

          Bianca M Mladek, Dieter Gottwald, Gerhard Kahl … (2007)
          We demonstrate the accuracy of the hypernetted chain closure and of the mean-field approximation for the calculation of the fluid-state properties of systems interacting by means of bounded and positive-definite pair potentials with oscillating Fourier transforms. Subsequently, we prove the validity of a bilinear, random-phase density functional for arbitrary inhomogeneous phases of the same systems. On the basis of this functional, we calculate analytically the freezing parameters of the latter. We demonstrate explicitly that the stable crystals feature a lattice constant that is independent of density and whose value is dictated by the position of the negative minimum of the Fourier transform of the pair potential. This property is equivalent with the existence of clusters, whose population scales proportionally to the density. We establish that regardless of the form of the interaction potential and of the location on the freezing line, all cluster crystals have a universal Lindemann ratio L = 0.189 at freezing. We further make an explicit link between the aforementioned density functional and the harmonic theory of crystals. This allows us to establish an equivalence between the emergence of clusters and the existence of negative Fourier components of the interaction potential. Finally, we make a connection between the class of models at hand and the system of infinite-dimensional hard spheres, when the limits of interaction steepness and space dimension are both taken to infinity in a particularly described fashion.
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            Lattice simulation method to model diffusion and NMR spectra in porous materials

            Clare Grey, Céline Merlet, John M. Griffin … (2014)
            A coarse-grained simulation method to predict NMR spectra of ions diffusing in porous carbons is proposed. The coarse-grained model uses input from molecular dynamics simulations such as the free-energy profile for ionic adsorption, and density-functional theory calculations are used to predict the NMR chemical shift of the diffusing ions. The approach is used to compute NMR spectra of ions in slit pores with pore widths ranging from 2 to 10 nm. As diffusion inside pores is fast, the NMR spectrum of an ion trapped in a single mesopore will be a sharp peak with a pore size dependent chemical shift. To account for the experimentally observed NMR line shapes, our simulations must model the relatively slow exchange between different pores. We show that the computed NMR line shapes depend on both the pore size distribution and the spatial arrangement of the pores. The technique presented in this work provides a tool to extract information about the spatial distribution of pore sizes from NMR spectra. Such information is diffcult to obtain from other characterisation techniques.
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              Neurotransmitter synthesis and uptake by isolated sympathetic neurones in microcultures.

              L F Reichardt, P Patterson (1977)
              Assays of isolated single sympathetic neurones show that their transmitter functions can be either adrenergic or cholinergic depending on growth conditions. The data suggest that the number of transmitters made by most mature individual neurones is restricted.
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                Author and article information

                Journal
                Journal ID (nlm-ta): J Gen Physiol
                Title: The Journal of General Physiology
                Publisher: The Rockefeller University Press
                ISSN (Print): 0022-1295
                ISSN (Electronic): 1540-7748
                Publication date (Print): February 2007
                Volume: 129
                Issue: 2
                Pages: 135-143
                Affiliations
                [1 ]Institute for Molecular Pediatric Sciences, Gordon Center for Integrative Sciences, University of Chicago, Chicago, IL 60637
                [2 ]Institute for Biocomplexity and Informatics, Department of Biological Sciences, University of Calgary, Calgary, AB, Canada, T2N 1N4
                Author notes

                Correspondence to Benoît Roux: roux@ 123456uchicago.edu

                Article
                Publisher ID: 200609633
                DOI: 10.1085/jgp.200609633
                PMC ID: 2154357
                PubMed ID: 17227917
                SO-VID: d52e1339-9901-432e-be1b-3cbeaefdd2fc
                Copyright © Copyright © 2007, The Rockefeller University Press
                History
                Date received : 18 July 2006
                Date accepted : 12 December 2006
                Categories
                Subject: Articles
                Subject: Article

                ScienceOpen disciplines: Anatomy & Physiology
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                ScienceOpen disciplines: Anatomy & Physiology

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