MOLECULAR DYNAMIC SIMULATION OF CARBOXYETHYL CHITOSAN: EFFECT OF TEMPERATURE, SALT CONCENTRATION AND pH

The effect of temperatures and NaCl concentrations on the structures of polyampholyte(carboxyethyl chitosan) under different pH conditions were investigated using molecular dynamics simulations. The radius of gyration (ROG) of the backbone C α of carboxyethyl chitosan was analyzed and the accessible surface areas (ASA) of entire polyampholytes were estimated. The variation of the ROG and the ASA of polyampholyte with temperatures and different NaCl concentrations under different pH conditions are discussed. The present simulation makes it possible to understand the structures of polyampholyte in aqueous solutions at the molecular level.