Analysis of the Interaction between a Protein and Polymer Membranes Using Steered Molecular Dynamics Simulation to Interpret the Fouling Behavior

Abstract

Abstract In this study, I aimed to interpret fouling phenomena by calculating water mobility and absorption free energy of four types of polymer membranes. Although water mobility could partially represent the experimental interaction forces, it was difficult to estimate the fouling phenomena using only this index. However, the free energies computed using steered molecular dynamic simulations could estimate the experimental results quantitatively. In addition to the interaction energies, detailed interaction analyses of protein desorption from the polymer membrane were required to predict protein absorption. The series of computational analyses undertaken here would serve as a handy tool to predict the fouling ability of proteins and polymer membranes.