Molecular dynamics simulation and experimental validation of the effect of pH on protein desorption in hydrophobic charge induction chromatography

摘要: The ligands in hydrophobic charge induction chromatography (HCIC) are and ionisable. Thus, the pH is crucial for separation performance HCIC, especially elution. However, it difficult to obtain microscopic information HCIC through experimental means. In this work, molecular dynamics simulations performed examine effect of on elution protein conformational transition using a 46-bead β-barrel coarse-grained model an adsorbent pore constructed earlier work. Corresponding experiments carried out validation simulation results, lysozyme MEP Hypercel. Both activities fluorescence examined evaluate transition. indicate that efficiency increases with decreasing value non-linear manner. This qualitatively consistent results. MD unfolding occurs elutio...