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A Molecular Dynamics Study On The Transport Of A Charged Biomolecule In A Polymeric Adsorbent Medium And Its Adsorption Onto A Charged Ligand, Enrico Riccardi, Jee-Ching Wang, Athanasios I. Liapis

Chemical and Biochemical Engineering Faculty Research & Creative Works

The transport of a charged adsorbate biomolecule in a porous polymeric adsorbent medium and its adsorption onto the covalently immobilized ligands have been modeled and investigated using molecular dynamics modeling and simulations as the third part of a novel fundamental methodology developed for studying ion-exchange chromatography based bioseparations. To overcome computational challenges, a novel simulation approach is devised where appropriate atomistic and coarse grain models are employed simultaneously and the transport of the adsorbate is characterized through a number of locations representative of the progress of the transport process. The adsorbate biomolecule for the system studied in this work changes …