Modification of Martini force field for molecular dynamics simulation of hydrophobic charge induction chromatography of lysozyme

摘要: Modeling, especially the force field, is crucial for accuracy of molecular dynamics (MD) simulations. In order more accurate description adsorption and desorption behaviors lysozyme in hydrophobic charge induction chromatography (HCIC), Martini coarse-grained (CG) field has been modified based on statistical analysis comparison an all-atom (AA) GROMOS96 43A1, field. The parameters describing protein-adsorbent interactions have adjusted to avoid too strong unrealistic agarose matrix HCIC ligands. It found that monitored using MD simulation are consistent with previous results 46-bead β-barrel model protein. Repeated adjustment both protein position orientation necessary generate enough contacts a stable adsorption. After reducing pH mobile phase, lysozyme-ligand electrostatic repulsion leads desorption. process, little conformational transition observed due its structure, which line experimental observations. So, it concluded after appropriate modification, can be used examine process lysozyme. modification strategy thus extended applicability chromatography, expected facilitate studies exploring details proteins.