ISSN 2079-3537      

 
 
 
                                                                                                                                                                                                                                                                                                                                                                                                                                                                             
Scientific Visualization
Issue Year: 2012
Quarter: 3
Volume: 4
Number: 3
Pages: 1 - 7
Article Name: COMPUTER MODELING OF THE SUPRAMOLECULAR SYSTEM CONSISTING OF FLUORESCENT DYE, LIPID AND WATER MOLECULES
Authors: S. Zaitsev (Russia), M. Shaposhnikov (Russia), D. Solovyeva (Russia), M. Bartov (Russia), P. Volynskii (Russia)
Address: S. Zaitsev
s.y.zaitsev@mail.ru
Moscow State Academy of Veterinary Medicine and Biotechnology named after K.I. Skryabin, Moscow, Russia
 
M. Shaposhnikov
mihan2404@mail.ru
Moscow State Academy of Veterinary Medicine and Biotechnology named after K.I. Skryabin, Moscow, Russia
 
D. Solovyeva
d.solovieva@mail.ru
Moscow State Academy of Veterinary Medicine and Biotechnology named after K.I. Skryabin, Moscow, Russia
 
M. Bartov
_ariman_@list.ru
Shemyakin-Ovchinnikov Institute of Bioorganic Chemistry, RAS, Moscow, Russia
 
P. Volynskii
Shemyakin-Ovchinnikov Institute of Bioorganic Chemistry, RAS, Moscow, Russia
Abstract: The modeling of interaction process between the new rhodamine derivatives - photoactive fluorescent dye (PFD) with lipid bilayer analog of native membrane based on palmitoyl-2-oleoyl-sn-glycero-3-phosphatidylcholine (POPC) is studied by the molecular dynamic method with the visualization analysis tools of the obtained results. The supramolecular system containing two PFD molecules (situated on the both sides of the bilayer), 128 POPC and 5258 water molecules. Active binding PFD with POPC begins at about 350 ps and both PFD molecules gravitate to the bilayer center. During the study of the interaction parameters PFD with POPC the radial function of these dye molecules distribution against water has been calculated. The specific features of the dyes behavior during their movement through the lipid membrane are revealed that is important for cell samples staining in human and animal medicine.
Language: Russian