Poghosyan, A.H.; Yeghiazaryan, G.A.; Shahinyan, K.A.; Shahinyan, A.A.
November 2003
Electronic Journal of Natural Sciences;Nov2003, Vol. 1 Issue 1, p8
Academic Journal
The 3ns molecular dynamics (MD) simulation of the phospholipid bilayer including 128 molecules of dipalmitoylphosphatidylcholine and 3655 molecules of water was carried out. By the means of computer simulation method some properties of hydrophilic volume of phospholipid bilayer are investigated, in particular, the change within the time intervals of the ratio of average hydrophilic and hydrophobic volumes of the bilayer, displacement of random molecules of water in bilayer, the distribution and displacement of charged groups of phospholipid molecules in bilayer. It was establish a facts of: a) water molecule's jumping from one to another level in bilayer, differing by the degree of water molecules bound up with bilayer, b) the distribution of — N(CH3)+ groups on the surface of the bilayer, depending on their distance from mean surface of location of glycerol residue with formation of dynamic "heights" and "canyons" on the surface of bilayer.


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