The molecular phenomena underlying multimodal chromatographic separations : a molecular dynamics study

Abstract

This thesis addresses these challenges by exploring the molecular nature of protein-multimodal ligand interactions using molecular dynamics simulations. First, we investigated these complex protein-ligand interactions by developing a representative model system consisting of two bonded molecules (the ligand) binding to a surface (the protein). In this simplified system, it was straightforward to develop an understanding of the nature of synergy as well as explore how the additional complexities affected synergy.