Insulin adsorption on functionalized silica surfaces: an accelerated molecular dynamics study

Area of Science:

• Materials Science
• Biophysics
• Computational Chemistry

Background:

• Silica surfaces are widely used in biomedical applications.
• Understanding protein adsorption is crucial for biosensor and drug delivery design.
• Surface functionalization is a key strategy to control material-biomolecule interactions.

Purpose of the Study:

• To investigate how surface functionalization of silica affects insulin adsorption.
• To determine the relationship between surface polarity and protein adsorption behavior.
• To explore the impact of functional groups on protein conformation and dipole moment.

Main Methods:

• Accelerated molecular dynamics simulations were employed.
• Three functional groups (CH3, OH, COOH) were studied on a silica surface.
• Adsorption energies, protein conformation, and molecular dipole moments were analyzed.

Main Results:

• Surface polarity of silica was significantly altered by functional groups.
• Insulin adsorption energies decreased with decreasing surface polarity.
• Conformational changes and dipole moment magnitudes of adsorbed insulin correlated with surface polarity.

Conclusions:

• Surface polarity is the dominant factor governing insulin adsorption on functionalized silica.
• Functional group choice directly influences protein-surface interactions through polarity modulation.
• This study provides insights into rational design of surfaces for controlled protein adsorption.