Assessing the Accuracy of Different Solvation Models To Describe Protein Adsorption

Area of Science:

• Computational chemistry
• Biophysics
• Materials science

Background:

• Solvent effects are crucial in protein-surface interactions during adsorption.
• Accurate modeling of protein-water-surface interfaces is essential for understanding adsorption phenomena.

Purpose of the Study:

• To evaluate the suitability of two popular implicit solvent models based on the Generalized Born formalism.
• To assess their ability to describe the adsorption of immunoglobulin G (IgG) on a hydrophobic graphene surface.

Main Methods:

• Molecular dynamics simulations using implicit solvent models.
• Comparison with explicit solvent simulations and experimental findings.
• Energy decomposition analysis to identify discrepancies.

Main Results:

• Implicit solvent models predicted extreme and early unfolding of IgG upon adsorption to graphene.
• These findings contradict previous experimental observations.
• Energy analysis revealed ill-characterized energy components in implicit models.

Conclusions:

• Current implicit solvent models inadequately capture protein adsorption mechanisms.
• Improvements are needed in how these models characterize specific energy components.
• Findings guide the development of more accurate implicit solvent models for protein adsorption.