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Dynamical motions of lipids and a finite size effect in simulations of bilayers
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Image of FIG. 1.
FIG. 1.

The lateral mean squared displacement of the lipids, , for 72 PME (an average of three independent simulations) and one 288 PME simulation for all (top) and for the interval of (bottom). Standard errors are denoted with vertical bars.

Image of FIG. 2.
FIG. 2.

(Color online) Final snapshot of one 72 PME (left), 288 PME (middle), and 72 FSW (right) simulations. The ends of the aliphatic chains are shown in large yellow spheres.

Image of FIG. 3.
FIG. 3.

(Color online) The lateral trace of the center of mass (C.M.) of a lipid in one 72 PME simulation, with the five clusters with radius of .

Image of FIG. 4.
FIG. 4.

Jump times (defined by the clustering algorithm and denoted by vertical tick marks) of all of the lipids in 72 PME (top) and 288 PME (bottom).

Image of FIG. 5.
FIG. 5.

The average probability of the number of jumps in a block ignoring the first and last blocks for 72 PME (top) and 288 PME (bottom), and the Poisson distribution for these values of (solid lines in each panel).

Image of FIG. 6.
FIG. 6.

The two-dimensional radial distribution functions for one leaflet for P–P (top) and N–N (bottom).

Image of FIG. 7.
FIG. 7.

The probability of finding a neighbor with an angle defined by the angle formed between its P–N vector and those neighboring lipids less than of separation between the phosphorus atoms.

Image of FIG. 8.
FIG. 8.

(Color online) Second rank reorientational correlation functions of the principal axis (PA), P–N, and the vector between the phosphate and adjacent glycerol hydrogen (P–H) (top), and C–H vectors of aliphatic carbons C2, C9, and C15 (bottom) for 72 PME and 288 PME.


Generic image for table
Table I.

Lateral diffusion constants for DPPC: short-time cage diffusion evaluated from the slope of the mean squared displacement [Eq. (1)] between 0 and , long-time lateral diffusion constant evaluated over the range of , lateral diffusion with the monolayer C.M. displacement removed , and for a jump model, from Eq. (2). All diffusion constants have units of and, unless otherwise noted, are calculated at .

Generic image for table
Table II.

Statistics for concerted motion: the number of diffusional jumps for each trajectory based on a cluster analysis, the number of jumps following another jump within , the number of jumps that would be expected from independent Poisson statistics [Eq. (6)], the probability of a concerted jump [Eq. (7)], and the value, which is the probability that would have been observed if the jumps were independent [Eq. (8)]. Lipids were divided into the first shell , second shell , and third shell , with the average number of lipids in each shell.


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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Dynamical motions of lipids and a finite size effect in simulations of bilayers