Topological modeling of the reactive capacity and biological activity of some amino-polysaccharides
B. Askarov, Boris L. Oksengendler, N. N. Turaeva, С. Ш. Рашидова · Journal of Structural Chemistry · 2011
The work is devoted to a microscopic analysis of the reactive capacity of chitin. An algorithm for modeling the deacetylation reaction in a monomeric unit of chitin is described. The reaction coordinate and the potential energy surface topography are determined taking into account the electron-vibrational interaction and low-symmetry perturbations within Jahn-Teller theory. Based on this algorithm, the topological modeling of the deacetylation process is performed for the first time and a mechanism of the biological activity of chitosan is proposed.