Search Results - "Klesse, Gianni"

Induced Polarization in Molecular Dynamics Simulations of the 5-HT3 Receptor Channel by Klesse, Gianni, Rao, Shanlin, Tucker, Stephen J, Sansom, Mark S.P

“…Ion channel proteins form water-filled nanoscale pores within lipid bilayers, and their properties are dependent on the complex behavior of water in a…”
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A heuristic derived from analysis of the ion channel structural proteome permits the rapid identification of hydrophobic gates by Rao, Shanlin, Klesse, Gianni, Stansfeld, Phillip J., Tucker, Stephen J., Sansom, Mark S. P.

“…Ion channel proteins control ionic flux across biological membranes through conformational changes in their transmembrane pores. An exponentially increasing…”
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CHAP: A Versatile Tool for the Structural and Functional Annotation of Ion Channel Pores by Klesse, Gianni, Rao, Shanlin, Sansom, Mark S.P., Tucker, Stephen J.

“…The control of ion channel permeation requires the modulation of energetic barriers or “gates” within their pores. However, such barriers are often simply…”
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Electric Field Induced Wetting of a Hydrophobic Gate in a Model Nanopore Based on the 5‑HT3 Receptor Channel by Klesse, Gianni, Tucker, Stephen J, Sansom, Mark S. P

“…In this study we examined the influence of a transmembrane voltage on the hydrophobic gating of nanopores using molecular dynamics simulations. We observed…”
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Annotating Ion Channel Pores: Structures, Hydrophobicity and the Threshold for Permeation by Rao, Shanlin, Klesse, Gianni, Tucker, Stephen J., Sansom, Mark S.P.

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Modelling Water Behaviour in Hydrophobic Gates of Ion Channels by Lynch, Charlotte I., Rao, Shanlin, Klesse, Gianni, Tucker, Stephen J., Sansom, Mark S.P.

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Water Nanoconfined in a Hydrophobic Pore: Molecular Dynamics Simulations of Transmembrane Protein 175 and the Influence of Water Models by Lynch, Charlotte I, Klesse, Gianni, Rao, Shanlin, Tucker, Stephen J, Sansom, Mark S. P

“…Water molecules within biological ion channels are in a nanoconfined environment and therefore exhibit behaviors which differ from that of bulk water. Here, we…”
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Molecular Simulations of Hydrophobic Gating of Pentameric Ligand Gated Ion Channels: Insights into Water and Ions by Rao, Shanlin, Klesse, Gianni, Lynch, Charlotte I, Tucker, Stephen J, Sansom, Mark S. P

“…Ion channels are proteins which form gated nanopores in biological membranes. Many channels exhibit hydrophobic gating, whereby functional closure of a pore…”
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Electric Field Induced Wetting of a Hydrophobic Gate in a Model Nanopore Based on the 5-HT 3 Receptor Channel by Klesse, Gianni, Tucker, Stephen J, Sansom, Mark S P

“…In this study we examined the influence of a transmembrane voltage on the hydrophobic gating of nanopores using molecular dynamics simulations. We observed…”
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Hydrophobic Gating: Examination of Recent Ion Channel Structures by Rao, Shanlin, Klesse, Gianni, Tucker, Stephen J., Sansom, Mark S.P.

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Induced Polarization in Molecular Dynamics Simulations of the 5-HT 3 Receptor Channel by Klesse, Gianni, Rao, Shanlin, Tucker, Stephen J, Sansom, Mark S P

“…Ion channel proteins form water-filled nanoscale pores within lipid bilayers, and their properties are dependent on the complex behavior of water in a…”
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Functional Annotation of Ion Channel Structures: Predicting Pore Solvation States Based on Local Radius and Hydrophobicity by Rao, Shanlin, Klesse, Gianni, Stansfeld, Phillip J., Tucker, Stephen J., Sansom, Mark S.P.

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Hydrophobic Gating and Functional Annotation of Ion Channels by Klesse, Gianni

“…Ion channels are integral membrane proteins that facilitate the permeation of ions through lipid bilayers. By means of a molecular mechanism known as…”
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Water and hydrophobic gates in ion channels and nanopores by Rao, Shanlin, Lynch, Charlotte I, Klesse, Gianni, Oakley, Georgia E, Stansfeld, Phillip J, Tucker, Stephen J, Sansom, Mark S P

“…Ion channel proteins form nanopores in biological membranes which allow the passage of ions and water molecules. Hydrophobic constrictions in such pores can…”
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Functional Annotation of Ion Channel Structures by Molecular Simulation by Trick, Jemma L., Chelvaniththilan, Sivapalan, Klesse, Gianni, Aryal, Prafulla, Wallace, E. Jayne, Tucker, Stephen J., Sansom, Mark S.P.

“…Ion channels play key roles in cell membranes, and recent advances are yielding an increasing number of structures. However, their functional relevance is…”
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A Newly Available Tool for Functional Annotation of Ion Channel Structures Based on Molecular Dynamics Simulations by Klesse, Gianni, Rao, Shanlin, Stansfeld, Phillip J., Sansom, Mark S.P., Tucker, Stephen J.

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Hydrophobic Gating and Functional Annotation of Ion Channel Structures by Molecular Dynamics Simulations by Klesse, Gianni, Trick, Jemma, Chelvaniththilan, Sivapalan, Aryal, Prafulla, Wallace, Jayne, Tucker, Stephen, Sansom, Mark S.P.

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A BEST example of channel structure annotation by molecular simulation by Rao, Shanlin, Klesse, Gianni, Stansfeld, Phillip J., Tucker, Stephen J., Sansom, Mark S. P.

“…An increasing number of ion channel structures are being determined. This generates a need for computational tools to enable functional annotation of channel…”
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