Molecular Modeling of Hair Keratin/Peptide Complex: Using MM-PBSA Calculations to Describe Experimental Binding Results

The study conducted molecular dynamics simulations to predict the binding affinity of four peptides to human hair keratin. It found that electrostatic interactions were the primary force stabilizing the keratin/peptide complex. Using the molecular mechanics–Poisson‐Boltzmann surface area (MM-PBSA) methodology, the researchers determined that the dielectric constant within the protein's interior significantly influenced the free energy calculations. To align the computational results with experimental binding data, they used an average dielectric constant.