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Hydration strongly affects the molecular and electronic structure of membrane phospholipids
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10.1063/1.3694280
/content/aip/journal/jcp/136/11/10.1063/1.3694280
http://aip.metastore.ingenta.com/content/aip/journal/jcp/136/11/10.1063/1.3694280
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Figures

Image of FIG. 1.
FIG. 1.

(a) and (b) display the minimum energy configurations of DPPC, hydrated DPPC, and 2DPPC. Water molecules are not displayed in order to visualize the lipid conformations. (c) Two anti-parallel lipids are proposed as structural unit in DPPC membrane. 2DPPC system was simulated under periodic boundary condition. The area per lipid is calculated to be 46 Å2.

Image of FIG. 2.
FIG. 2.

Electronic properties of hydrated DPPC molecule. (a) and (b) show electron density profile along the long axis of lipid. Charge density is averaged for a disc with negligible thickness (0.078 Å). In (c) and (d), the calculated surface potentials are presented by equipotential lines for DPPC with . The color coding scheme is the same in all panels. (d) Electric dipole (p) and quadrupole moments (V) are illustrated for DPPC and hydrated DPPC (). y-axis coincides with the long axis of the lipid and the x-axis lies within the plane of the tails of the unhydrated lipid.

Image of FIG. 3.
FIG. 3.

(a) Tilted gel-phase type structure of relaxed hydrated 2DPPC with 32 water molecules per lipid. The tilt angle is about 28°. The color coding scheme is the same in Fig. 2(c). (b) The calculated surface potential of this monolayer type structure.

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/content/aip/journal/jcp/136/11/10.1063/1.3694280
2012-03-21
2014-04-19
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Hydration strongly affects the molecular and electronic structure of membrane phospholipids
http://aip.metastore.ingenta.com/content/aip/journal/jcp/136/11/10.1063/1.3694280
10.1063/1.3694280
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