Modeling of polymer-enzyme conjugates formation: Thermodynamic perturbation theory and computer simulations

H Butovych and YV Kalyuzhnyi and T Patsahan and J Ilnytskyi, JOURNAL OF MOLECULAR LIQUIDS, 385, 122321 (2023).

DOI: 10.1016/j.molliq.2023.122321

A simple model for the formation of the polymer-enzyme conjugates has been proposed and described using corresponding modification of the Wertheim's first order thermodynamic perturbation theory (TPT) for the system of associating chain molecules. A set of computer simulation data for the polymer chains containing various number of functional groups was generated and used to testify the accuracy of the theoretical results. Predictions of the present theoretical approach are more accurate than that of the conventional TPT and are in a very good agreement with the computer simulation data. In particular, the theory is able to account for the difference in the position of the polymer functional groups along its backbone.

Return to Publications page