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Tieleman DP, Marrink SJ, Berendsen HJC. A computer perspective of membranes: molecular dynamics studies of lipid bilayer systems. of special interest Biochim Biophys Acta. 1331:1997;235-269 A careful and thorough survey of MD simulations of lipid bilayers.
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A semi-microscopic Monte Carlo study of permeation energetics in a gramicidin-like channel: The origin of cation selectivity
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of special interest. Monte Carlo simulations on a gramicidin-like channel combined with careful treatment of electrostatics suggest that the channel is cation selective because anions bind hydration water more strong (read in conjunction with Roux [9]).
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Dorman V, Partenskii MB, Jordan PC. A semi-microscopic Monte Carlo study of permeation energetics in a gramicidin-like channel: the origin of cation selectivity. of special interest Biophys J. 70:1996;121-134 Monte Carlo simulations on a gramicidin-like channel combined with careful treatment of electrostatics suggest that the channel is cation selective because anions bind hydration water more strong (read in conjunction with Roux [9]).
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Dorman, V.1
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Valence selectivity of the gramicidin channel: A molecular dynamics free energy perturbation study
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12
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Molecular dynamics study of free energy profiles for organic cations in gramicidin A channels
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of special interest. Free-energy profiles for organic cations show a remarkable correlation with experimental data for three types of ion - channel interaction: permeation versus no permeation versus block.
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Hao, Y.1
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Structure and dynamics of hydronium in the ion channel gramicidin A
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+ simulated inside a gramicidin channel changes the pattern of H-bonding in the single-file water and inhibits water reorientational motions (read in conjunction with Pomes and Roux [16]).
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+ simulated inside a gramicidin channel changes the pattern of H-bonding in the single-file water and inhibits water reorientational motions (read in conjunction with Pomes and Roux [16]).
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Sagnella, D.E.1
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16
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+ translocation along the single-file water chain in the gramicidin A channel
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of special interest. Dynamics of a proton wire in gramicidin show fast migration of a proton along the single-file water (read in conjunction with Sagnella and Voth [15]).
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+ translocation along the single-file water chain in the gramicidin A channel. of special interest Biophys J. 71:1996;19-39 Dynamics of a proton wire in gramicidin show fast migration of a proton along the single-file water (read in conjunction with Sagnella and Voth [15]).
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Pomes, R.1
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Alamethicin channels - Molecular modelling via restrained molecular dynamics simulations
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Breed J, Biggin PC, Kerr ID, Smart OS, Sansom MSP. Alamethicin channels - molecular modelling via restrained molecular dynamics simulations. Biochim Biophys Acta. 1325:1997;235-249.
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24
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A helical-dipole model describes the single-channel current rectification of an uncharged peptide ion channel
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Structural perspectives of phospholamban, a helical transmembrane pentamer
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Arkin IT, Adams PD, Brünger AT, Smith SO, Engelman DM. Structural perspectives of phospholamban, a helical transmembrane pentamer. Annu Rev Biophys Biomol Struct. 26:1997;157-179.
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Chizhmakov IV, Geraghty FM, Ogden DC, Hayhurst A, Antoniou M, Hay AJ. Selective proton permeability and pH regulation of the influenza virus M2 channel expressed in mouse erythroleukaemia cells. J Physiol. 494:1996;329-336.
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Chizhmakov, I.V.1
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0029794387
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Ewart GD, Sutherland T, Gage PW, Cox GB. The Vpu protein of human immunodeficiency virus type 1 forms cation-selective ion channels. J Virol. 70:1996;7108-7115.
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0030602182
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Identification of an ion channel activity of the Vpu transmembrane domain and its involvement in the regulation of virus release from HIV-1-infected cells
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Schubert U, Ferrer-Montiel AV, Oblatt-Montal M, Henklein P, Strebel K, Montal M. Identification of an ion channel activity of the Vpu transmembrane domain and its involvement in the regulation of virus release from HIV-1-infected cells. FEBS Lett. 398:1996;12-18.
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Montal, M.6
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33
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0030803839
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The influenza A virus M2 channel: - A molecular modelling and simulation study
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of outstanding interest. of special interest. A model of the influenza M2 channel which accommodates a narrow column of water and suggests a possible gating mechanism (read in conjunction with Pinto et al. [34]).
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of outstanding interest Sansom MSP, Kerr ID, Smith GR, Son HS. The influenza A virus M2 channel: - a molecular modelling and simulation study. of special interest Virology. 233:1997;163-173 A model of the influenza M2 channel which accommodates a narrow column of water and suggests a possible gating mechanism (read in conjunction with Pinto et al. [34]).
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Virology
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Sansom, M.S.P.1
Kerr, I.D.2
Smith, G.R.3
Son, H.S.4
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34
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0030881872
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2 proton channel of influenza A virus suggests a mechanism for its ion selectivity
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of special interest. of outstanding interest. A rigorous analysis of site-directed mutagenesis data results in a persuasive model for the influenza M2 channel (read in conjunction with Sansom et al. [33]).
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2 proton channel of influenza A virus suggests a mechanism for its ion selectivity. of outstanding interest Proc Natl Acad Sci USA. 94:1997;11301-11306 A rigorous analysis of site-directed mutagenesis data results in a persuasive model for the influenza M2 channel (read in conjunction with Sansom et al. [33]).
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Proc Natl Acad Sci USA
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Pinto, L.H.1
Dieckmann, G.R.2
Gandhi, C.S.3
Papworth, C.G.4
Braman, J.5
Shaughnessy, M.A.6
Lear, J.D.7
Lamb, R.A.8
Degrado, W.F.9
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Ion channels formed by HIV-1 Vpu: A modelling and simulation study
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The pore domain of the nicotinic acetylcholine receptor: Molecular modelling and electrostatics
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+ ions in models of the pore region of the nicotinic acetylcholine receptor. Biophys J. 73:1997;1364-1381.
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The dielectric properties of water within model transbilayer pores
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of special interest. MD simulations of water within a simple model channel suggest altered dielectric behaviour.
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Sansom MSP, Smith GR, Adcock C, Biggin PC. The dielectric properties of water within model transbilayer pores. of special interest Biophys J. 73:1997;2404-2415 MD simulations of water within a simple model channel suggest altered dielectric behaviour.
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Sansom, M.S.P.1
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A model of the nicotinic receptor extracellular domain based on sequence identity and residue location
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The pore-lining region of Shaker voltage-gated potassium channels: Comparison of β-barrel and α-helix bundle models
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Kerr ID, Sansom MSP. The pore-lining region of Shaker voltage-gated potassium channels: comparison of β-barrel and α-helix bundle models. Biophys J. 73:1997;581-602.
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Tieleman DP, Berendsen HJC. A molecular dynamics study of the pores formed by E. coli OmpF porin in a fully hydrated POPE bilayer. of special interest Biophys J. 1998; A technical tour de force deploying nanosecond MD simulations of an OmpF porin trimer in a lipid bilayer.
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