Molecular modeling of the post-diffusion stage of the optical clearing process of biological tissues under the action of an aqueous solution of Omnipaque
Konstantin N. Dvoretsky,1, Kirill V. Berezin,2, Vladimir V. Nechaev, 3, Ekaterina, M. Antonova, 4, Elmira, T. Shagautdinova, 4, Elena V. Grabarchuk, 4, Anatoly M. Likhter, 4, Valery V. Tuchin, 2, 5, 6. 1 Saratov State Medical University, Saratov, Russia, 2 Saratov State University, Saratov, Russia, 3 Yuri Gagarin State Technical University Of Saratov, Saratov, Russia, 4 Astrakhan State University, Astrakhan, Russia, 5 Institute for Problems of Precision Mechanics and Control RAS, Saratov, Russia, 6 National Research Tomsk State University, Tomsk, Russia
Abstract
The methods of classical molecular dynamics (GROMACS) were carried out
X-ray contrast agent interaction studies Omnipaque with collagen mimetic peptide (GPH) 3 as one of the main components of biological tissues. As a result of the integrated molecular modeling of the post-diffusion stage of the process optical clearing, parameters such as average the number of hydrogen bonds formed between the antireflection agent and collagen per unit of time, as well as the effect of immersion agent on changes in the volume of collagen peptide.The results obtained are compared with similar results for a polyhydric alcohol - glycerol, as well as with the available experimental data on the efficiency of optical clearing of these immersion agents.
Speaker
Konstantin N. Dvoretsky
Saratov State Medical University
Russia
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