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Interaction of iohexol (Omnipaque), an X-Ray contrast agent, with a mimetic peptide of collagen (GPH) 3  as one of the main components of biological tissues has been studied with the use of methods of classical molecular dynamics (GROMACS). Complex molecular modeling of the post-diffusion stage of optical clearing allowed to evaluate such parameters as the average number of hydrogen bonds, formed between the clearing agent and collagen per unit time, and the immersion agent’s effect on changes in the collagen peptide volume. The obtained results are compared with similar results for glycerol, a polyatomic alcohol, and with the existing experimental data on the efficiency of optical clearing of these immersion agents.

Molecular modeling of post-diffusion stage of biotissue optical clearing under effect of iohexol aqueous solution