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

TL;DR

This paper develops a thermodynamic model and uses computer simulations to study the formation of polymer-enzyme conjugates, improving prediction accuracy over traditional methods and accounting for functional group positions.

Contribution

It extends Wertheim's TPT1 to better model polymer-enzyme conjugate formation, validated by computer simulations.

Findings

The extended TPT1 model shows improved accuracy over conventional TPT1.

The theory accurately predicts the effect of functional group position along polymers.

Simulation data confirms the model's reliability across different polymer configurations.

Abstract

A simple model for the formation of the polymer-enzyme conjugates has been proposed and described using corresponding extension of the Wertheim's first-order thermodynamic perturbation theory (TPT1) for the system of associating chain molecules. A set of computer simulation data for different number of functional groups along polymer chains has been obtained and used to access the accuracy of the theoretical results. Predictions of the present theoretical approach are more accurate than that of the conventional TPT1 and are in a very good agreement with the computer simulation data. In particular the theory is able to account for the difference in position of the polymer functional groups along its backbone.