Physicochemical characteristics of chitosan molecules: Modeling and experiments

Chitosan, a biocompatible polysaccharide, finds a wide range of applications, inter alia as an antimicrobial agent, stabilizer of food products, cosmetics, and in the targeted delivery of drugs and stem cells. This work represents a comprehensive review of the properties of chitosan molecule and its aqueous solutions uniquely combining theoretical modeling and experimental results. The emphasis is on physicochemical aspects which were sparsely considered in previous reviews. Accordingly, in the first part, the explicit solvent molecular dynamics (MD) modeling results characterizing the conformations of chitosan molecule, the contour length, the chain diameter and the density are discussed. These MD data are used to calculate several parameters for larger chitosan molecules using a hybrid approach based on continuous hydrodynamics. The dependencies of hydrodynamic diameter, frictional ratio, radius of gyration, and intrinsic viscosity on the molar mass of molecules are presented and discussed. These theoretical predictions, comprising useful analytical solutions, are used to interpret and rationalize the extensive experimental data acquired by advanced experimental techniques. In the final part, the molecule charge, acid-base, and electrokinetic properties, comprising the electrophoretic mobility and the zeta potential, are reviewed. Future research directions are defined and discussed.