TITLE

INTERACTION OF L-ALANINE AND L-VALINE AMINOACID MOLECULES WITH PHOSPHOLIPID BILAYER. MOLECULAR DYNAMICS SIMULATION

AUTHOR(S)
Aramyan, S. A.; Poghosyan, A. H.; Shahinyan, A. A.
PUB. DATE
July 2010
SOURCE
Electronic Journal of Natural Sciences;Jul2010, Vol. 15 Issue 2, p3
SOURCE TYPE
Academic Journal
DOC. TYPE
Article
ABSTRACT
It is well known the importance of investigations of interactions between proteins and phospholipid bilayers. We decided to give a deeper sight to this problem by the determination of ways of interactions between aminoacids and phospholipid bilayers using computer simulation methods. By means of simulation, remarkable progress is being made in the understanding of protein folding, lipid bilayer behavior and peptide-lipid interactions. There were used the molecules of L-alanine and L-valine and phospholipids bilayer consisting of 128 Dipalmitoylphosphatidylcholine (dppc) molecules and 3655 water molecules, which corresponds to fully hydrated state of dppc bilayer. For the computer experiment the GROMACS simulation package and GROMOS force fields were used. There were done two main simulations of systems containing L-ala and bilayer and correspondingly L-val and bilayer. Both simulations were done with the duration of 15 ns and under the same conditions with same parameters. We have got that areas per lipid and bilayer thicknesses of aminoacid neighboring part of bilayers are decreasing, correspondingly from 0.62 nm² to 0.4 nm² and from 3.7 nm to 3.5 nm. Aminoacid centers of masses are penetrating into the membrane from thaier starting point by approximately 0.4 nm. And at last we have determined the possible aminoacid orientation in yhe bilayer. Thus aminoacids are orientating by their nitrogen atom down to lipid's negative phosphorus atoms and by their carboxyl carbon atom upwards to lipid's positively charged nitrogen atoms.
ACCESSION #
55666257

 

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