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Molecular modeling of hair keratin/peptide complex: Using MM‐PBSA calculations to describe experimental binding results

2012; Wiley; Volume: 80; Issue: 5 Linguagem: Inglês

10.1002/prot.24037

1097-0134

Nuno G. Azóia, Margarida M. Fernandes, Nuno M. Micaêlo, Cláudio M. Soares, Artur Cavaco‐Paulo,

Hair Growth and Disorders

Molecular dynamics simulations of a keratin/peptide complex have been conducted to predict the binding affinity of four different peptides toward human hair. Free energy calculations on the peptides' interaction with the keratin model demonstrated that electrostatic interactions are believed to be the main driving force stabilizing the complex. The molecular mechanics-Poisson-Boltzmann surface area methodology used for the free energy calculations demonstrated that the dielectric constant in the protein's interior plays a major role in the free energy calculations, and the only way to obtain accordance between the free energy calculations and the experimental binding results was to use the average dielectric constant.