Molecular dynamics simulations of hen egg white lysozyme adsorption at a charged solid surface

Area of Science:

• Biophysics
• Surface Science
• Computational Chemistry

Background:

• Protein adsorption is crucial in biomaterials and biosensing.
• Understanding Hen egg white lysozyme (HEWL) behavior on surfaces informs protein stability studies.

Purpose of the Study:

• Investigate HEWL adsorption mechanisms on charged hydrophilic surfaces.
• Determine the role of electrostatic interactions and surface topography.

Main Methods:

• Atomistic molecular dynamics simulations.
• Analysis of multiple trajectories at varying ionic strengths (0.02 M and 0.5 M NaCl).
• Simulations on both flat and non-flat charged surfaces.

Main Results:

• HEWL adsorption necessitates conformational changes, including loss of alpha-helical content.
• Electrostatic attraction is the primary driving force for adsorption.
• Adsorption orientation and surface topography significantly influence protein structural alterations and unfolding.

Conclusions:

• Protein adsorption is a complex process influenced by surface properties and solution conditions.
• Molecular dynamics simulations provide valuable insights into protein-surface interactions.
• Findings are consistent with experimental and prior computational studies.