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

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.

Aminolysis-Based Zwitterionic Immobilization on Polyethersulfone Membranes for Enhanced Hemocompatibility: Experimental, Computational, and Ex Vivo Investigations

“…Details of the simulations are listed in Table 5 . The mobility of the systems was calculated by the mobility function of water molecules according to Equation (3) [ 68 ]: where the term in 〈 〉 is the average mean square displacement ensemble, and is the location of molecules.…”

“…Details of the simulations are listed in Table 5. The mobility of the systems was calculated by the mobility function of water molecules according to Equation (3) [68]:…”

A Comparative Assessment of Human Serum Proteins Interactions with Hemodialysis Clinical Membranes using Molecular Dynamics Simulation

“…Simulations with similar time steps are being used for membrane separation technology for prediction and comparison purposes. [35,43,44] Three simulations were performed for each system to consider different angles of the protein in the system interacting with the polymeric structure. The reported result for each system is the average of the simulations.…”