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Nanomechanical properties of lipid bilayer: Asymmetric modulation of lateral pressure and surface tension due to protein insertion in one leaflet of a bilayer
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10.1063/1.4776764
/content/aip/journal/jcp/138/6/10.1063/1.4776764
http://aip.metastore.ingenta.com/content/aip/journal/jcp/138/6/10.1063/1.4776764
View: Figures

Figures

Image of FIG. 1.
FIG. 1.

Three-dimensional structure of a cytotoxin (CTX A3 from (26)).

Image of FIG. 2.
FIG. 2.

Snapshot of approach of CTX A3 to POPC membrane after 25 ns SMD. The initial distance of 6.3 nm between the centers of mass is reduced to 4.1 nm.

Image of FIG. 3.
FIG. 3.

Change in -coordinates of selected residues in different loop regions of CTX A3 protein (i.e., Pro8, Pro30, Leu47, and Gly17 residues in loops I, II, and III, and the basement loop) during its approach to membrane, indicating orientation of protein.

Image of FIG. 4.
FIG. 4.

Snapshot of CTX A3 after 100 ns of free MSD simulation. The protein is bound to the membrane, and hydrophobic side-chains are inserted into the top monolayer.

Image of FIG. 5.
FIG. 5.

Percentage reduction in SASA for each protein residue upon introduction of POPC, after 100 ns of free MD simulation. The SASA shows a reduction for the first 17 residues of CTX A3, indicating their insertion into the membrane.

Image of FIG. 6.
FIG. 6.

Lateral pressure profile of lipid bilayer system comprising 512 phospholipids in presence and absence of CTX A3 (5 μs simulation).

Image of FIG. 7.
FIG. 7.

Lateral pressure profile of lipid bilayer system comprising 512 phospholipids in presence and absence of CTX A3 with error bars (ten 500 ns simulations).

Image of FIG. 8.
FIG. 8.

Surface tension (mN m−1) contour map for systems comprising 512 POPC molecules with (lower) and without (upper) CTX A3: (a) Bilayer. (b) Top leaflet. (c) Bottom leaflet.

Image of FIG. 9.
FIG. 9.

Surface tension as a function of distance from center of lipid membrane for 512 POPC phospholipid system. The continuous lines indicate the average for the reference system.

Image of FIG. 10.
FIG. 10.

Plot of first moment of lateral pressure (10−13 J m−1) for simulated system comprising 512 phospholipids with (lower) and without (upper) CTX A3: (a) bilayer, (b) top leaflet, and (c) bottom leaflet.

Image of FIG. 11.
FIG. 11.

First moment of lateral pressure as a function of distance from center of lipid membrane for 512 POPC phospholipid system. The continuous lines indicate the average for the reference system.

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/content/aip/journal/jcp/138/6/10.1063/1.4776764
2013-02-12
2014-04-17
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Nanomechanical properties of lipid bilayer: Asymmetric modulation of lateral pressure and surface tension due to protein insertion in one leaflet of a bilayer
http://aip.metastore.ingenta.com/content/aip/journal/jcp/138/6/10.1063/1.4776764
10.1063/1.4776764
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