The results of molecular dynamics simulation of fully hydrated dimyristoylphosphatidylcholine (DMPC) bilayer membrane in the liquid-crystalline phase are presented. They show that the probability of a gauche conformation varies periodically along the chain with only a slight increase towards the end of the chain. However, the frequency of transition between conformations increases, due to a decrease in the lifetime of the trans conformation, along the chain. The average lifetimes for trans conformations are in the range of 1-2 x 10-10 s and for gauche conformations in the range of 4-7 x 10-11 s. The α-chain of the DMPC head group has mainly an extended conformation, due to predominantly trans conformation of α5 torsion. The rotational correlation time for the P-N vector is 3.7 ns. The C2-C1-011-P fragment of the DMPC head group (θ1, α1, α2 torsions) is rigid while the P-012-C11-C12 fragment ( α3, α4, α5 torsions) is flexible. The lateral diffusion coefficient for DMPC self-diffusion in the membrane is 2 x 10-7 cm2/s; the rate of transverse diffusion is the same. Large differences in the calculated rotational correlation times for the a-, β-, γ-chains and for the 021-Cl-vector indicate that in the liquid-crystalline bilayer each segment of the DMPC molecule exhibits its own rotational freedom, in addition to its internal flexibility resulting from rotational isomerism. The results obtained in these calculations, although in general agreement with some experimental data, shed new light on the dynamical behaviour of phosphatidylcholine molecules in the bilayer membrane in the liquid-crystalline phase.
The transmission-disequilibrium test (TDT) is a model-free method to detect linkage between a marker and a trait locus. Originally developed to map disease genes in human genetics, this statistic has been recently extended to deal with quantitative characters. The emphasis of current research is on investigating statistical properties of the test applied to data from livestock populations. For various constellations of sample parameters, it is shown via simulation that the empirically derived null hypothesis distribution of TDT remains in good agreement with its asymptotic distribution while its power is satisfactory only for very close linkage. TDT is then applied to a real data set from milk production data of a dairy cattle population.
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