Molecular Dynamics Modeling and Simulation of Chromatographic Bioseparation

Recent advances in molecular biology and separation science have resulted in largescale production of diagnostics and biotherapeutics. In downstream purification of the produced biomacromolecules, desirable bioseparation performance can be achieved using chromatography processes based on suitable supported matrix and affinity ligands. Because the biomacromolecules and the affinity ligands possess partial charge distributions and can even be charged, the mass transport of a biologically active charged macromolecule (i.e., peptide or protein) in an electrolytic solution in contact with a charged surface onto which the charged macromolecule is adsorbed, represents a process of very significant importance in chromatographic separations as well as in the functioning of biological systems. In addition, such transport and interaction mechanisms have to be considered in food processing, bacterial cell adhesion and in the development of biomaterials and biosensors as well. However, many important aspects of these mechanisms have not been properly considered in many existing models, where the electrically driven mechanisms are either ignored or lumped into other phenomenological terms, making the models unsuitable for explaining certain new but important phenomena such as concentration overshoot in the adsorption of charged molecules in porous adsorbent particles.