Molecular Modeling of the Post-Diffusion Stage of Surface Bio-Tissue Layers Immersion Optical Clearing

Abstract

The interaction of an immersion agent such as glycerin with collagen mimetic peptide ((GPH)₉)₃ and a fragment of microfibril 5((GPH)₁₂)₃ is studied by the classical molecular dynamics method using GROMACS software. The change in the geometric parameters of collagen α-chains at various concentrations of an aqueous solution of glycerin is analyzed. It is shown that these changes nonlinearly depend on the concentration and have a maximum that fit well with experimental data on the efficiency of the optical clearing of a human skin. A reason for the decrease in the efficiency of skin optical clearing at high immersion-agent concentrations is proposed. The molecular mechanism of the immersion optical clearing of biological tissues is discussed.