ABSTRACT
The chapter presents the results of the molecular modeling of the interaction of optical clearing agents with collagen. The modeling was carried out using the methods of classical molecular dynamics, molecular docking, and quantum chemistry. A mimetic peptide of collagen, which forms the basis of many of the regular domains of human collagen, was used as a molecular model of collagen. Several low-molecular alcohols and sugars were chosen as immersion agents. The modeling allowed the identification of correlations between an experimentally observed degree of optical clearing and the energy of intermolecular interactions. The dependence of the volume occupied by collagen in the water solution on the concentration of clearing agents was calculated. The molecular mechanism of the post-diffusion stage of biological tissue optical clearing is explained.
