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  1. Article: Bending Free Energy from Simulation: Correspondence of Planar and Inverse Hexagonal Lipid Phases

    Sodt, Alexander J. / Pastor, Richard W.

    Biophysical journal

    Volume v. 104,, Issue no. 1

    Abstract: Simulations of two distinct systems, one a planar bilayer, the other the inverse hexagonal phase, indicate consistent mechanical properties and curvature preferences, with single DOPE leaflets having a spontaneous curvature, R₀ = −26 Å (experimentally ∼– ... ...

    Abstract Simulations of two distinct systems, one a planar bilayer, the other the inverse hexagonal phase, indicate consistent mechanical properties and curvature preferences, with single DOPE leaflets having a spontaneous curvature, R₀ = −26 Å (experimentally ∼–29.2 Å) and DOPC leaflets preferring to be approximately flat (R₀= –65 Å, experimentally ∼–87.3 Å). Additionally, a well-defined pivotal plane, where a DOPE leaflet bends at constant area, has been determined to be near the glycerol region of the lipid, consistent with the experimentally predicted plane. By examining the curvature frustration of both high and low curvature, the transferability of experimentally determined bending constants is supported. The techniques herein can be applied to predict the effect of biologically active molecules on the mechanical properties of lipid bilayers under well-controlled conditions.
    Keywords glycerol ; lipid bilayers ; mechanical properties ; energy
    Language English
    Document type Article
    ISSN 0006-3495
    Database AGRIS - International Information System for the Agricultural Sciences and Technology

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  2. Article: Depth of α-Synuclein in a Bilayer Determined by Fluorescence, Neutron Reflectometry, and Computation

    Pfefferkorn, Candace M. / Heinrich, Frank / Sodt, Alexander J. / Maltsev, Alexander S. / Pastor, Richard W. / Lee, Jennifer C.

    Biophysical journal

    Volume v. 102,, Issue no. 3

    Abstract: α-Synuclein (α-syn) membrane interactions are implicated in the pathogenesis of Parkinson's disease. Fluorescence and neutron reflectometry (NR) measurements reveal that α-syn penetrates ∼9–14 Å into the outer leaflet of the bilayer, with a substantial ... ...

    Abstract α-Synuclein (α-syn) membrane interactions are implicated in the pathogenesis of Parkinson's disease. Fluorescence and neutron reflectometry (NR) measurements reveal that α-syn penetrates ∼9–14 Å into the outer leaflet of the bilayer, with a substantial portion of the membrane-bound polypeptide extending into the aqueous solvent. For the first time, to our knowledge, we used NR to obtain direct quantitative evidence of α-syn-induced membrane thinning. To examine the effect of specific residues on membrane penetration depths, we used a series of W4-containing N-terminal peptides. We identified that the first 15 residues (P15) nearly recapitulate the features of the full-length protein (i.e., partition constants, molecular mobility, and insertion of the W4 side chain into the bilayer), and found that as few as the first four N-terminal residues are sufficient for vesicle binding. Although at least one imperfect amphipathic repeat sequence (KAKEGV) is required for α-helical formation, secondary structural formation has little effect on membrane affinity. To develop an N-terminal α-syn model for bilayer interactions, we performed molecular-dynamics simulations of the P15 peptide submerged in a bilayer. The simulation results are highly consistent with experimental data indicating a broad low-energy region (8.5–14.5 Å) for W4 insertion.
    Keywords models ; solvents ; Parkinson disease ; fluorescence ; polypeptides ; pathogenesis ; molecular dynamics ; reflectometry
    Language English
    Document type Article
    ISSN 0006-3495
    Database AGRIS - International Information System for the Agricultural Sciences and Technology

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    Kategorien

    Order via subito

    This service is chargeable due to the Delivery terms set by subito. Orders including an article and supplementary material will be classified as separate orders. In these cases, fees will be demanded for each order.

    Inter-library loan at ZB MED

    Your chosen title can be delivered directly to ZB MED Cologne location if you are registered as a user at ZB MED Cologne.

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