(773d) Elucidating the Interaction Mechanisms of Thermo-Responsive Ligand with Proteins
- Conference: AIChE Annual Meeting
- Year: 2017
- Proceeding: 2017 Annual Meeting
- Group: Computational Molecular Science and Engineering Forum
- Time: Friday, November 3, 2017 - 8:45am-9:00am
Poly (N-vinylcaprolactam) (PVCL) is a prototype thermo- and salt responsive polymer. PVCL is a widely investigated biomaterial that has potential applications in drug delivery and protein purifications as responsive hydrophobic ligands for protein adsorption and elution during down stream processing. Here classical molecular dynamics simulations were conducted to investigate the energetics and interaction mechanisms between the PVCL polymer chains and bovine serum albumin (BSA) in aqueous solutions. Water structures surrounding the polymer chains and BSA as well as their interactions including hydrogen bonding, electrostatic and van der Waals interactions were determined. Significant insights were obtained on the effects of polymer hydration state (i.e. collapsed or hydrated), polymer chain length as well as the presence of salt ions on the protein-ligand binding interactions.