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Density imbalances and free energy of lipid transfer in supported lipid bilayers
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10.1063/1.3262315
/content/aip/journal/jcp/131/17/10.1063/1.3262315
http://aip.metastore.ingenta.com/content/aip/journal/jcp/131/17/10.1063/1.3262315

Figures

Image of FIG. 1.
FIG. 1.

Snapshots of selected sampling windows: (a) window 1, lipid restrained at 2.20 nm with respect to the center of mass of the bilayer; (b) window 22, lipid restrained at 1.15 nm; (c) window 45, lipid restrained at 0 nm; (d) window 67, lipid restrained at −1.10 nm; and (e) window 89, lipid restrained at −2.20 nm.

Image of FIG. 2.
FIG. 2.

PMFs of two opposing lipids transported in a free standing bilayer of 128 DPPC. Solid: lipid DPPC-100 (numbers are randomly assigned) transported from negative Z to positive Z. Dashed: lipid DPPC-1 transported from positive Z to negative Z.

Image of FIG. 3.
FIG. 3.

PMFs of transporting one lipid from the leaflet with 64 lipids to the leaflet with 63 lipids in a free standing bilayer of 127 DPPC. Black curve: lipid transited from positive Z to negative Z (In). The free energy difference is measured between the local equilibrium energy wells at about ±1.8 nm, . Red curve: lipid transited from negative Z to positive Z (out), .

Image of FIG. 4.
FIG. 4.

PMFs of transporting one lipid in supported bilayer of 128 DPPC. Black: lipid transported into the proximal leaflet (P). Red: lipid transported out of the proximal leaflet (P). Solid support locates at around nm.

Image of FIG. 5.
FIG. 5.

PMF of transporting one lipid from the distal leaflet to the proximal leaflet in a supported bilayer of 128 DPPC.

Image of FIG. 6.
FIG. 6.

PMFs of transporting one lipid in supported bilayer of 131 DPPC. Solid support locates at around . (a) Left and right portions in the legends correspond to the left and right regions on the PMFs. The arrows in the legends indicate the direction of the transport (i.e., in or out). (b) 3D representation of the data in (a) using the same colors. Note that the absolute PMF values are not meaningful (and cannot be directly compared between different simulations); only differences are meaningful as curves can be shifted in y-direction.

Image of FIG. 7.
FIG. 7.

Relative free energies vs the difference in number of lipids in two leaflets of the supported bilayer of 131 DPPC.

Image of FIG. 8.
FIG. 8.

PMFs of transporting one lipid from the leaflet with 64 lipids to the leaflet with 63 lipids in a free standing bilayer of 127 DPPC with adjusted water-water interaction.

Tables

Generic image for table
Table I.

Free energy differences between the ending composition and the starting composition of the leaflets in symmetrical setting of supported bilayer (P for proximal and D for distal leaflets; numbers represent the total number of lipids in each leaflet).

Generic image for table
Table II.

Activation energy barrier (unscaled) for removing one lipid from one leaflet in supported bilayer. In: lipid transported from the distal leaflet to the proximal leaflet; out: lipid transported from the proximal leaflet to the distal leaflet (P for proximal and D for distal leaflets; numbers represent the total number of lipids in each leaflet).

Generic image for table
Table III.

Free energy differences between the ending composition and the starting composition of the leaflets in unsymmetrical setting of supported bilayer (P for proximal and D for distal leaflets; numbers represent the total number of lipids in each leaflet).

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/content/aip/journal/jcp/131/17/10.1063/1.3262315
2009-11-06
2014-04-21
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Density imbalances and free energy of lipid transfer in supported lipid bilayers
http://aip.metastore.ingenta.com/content/aip/journal/jcp/131/17/10.1063/1.3262315
10.1063/1.3262315
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