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

January 2012 in “ Proteins ”

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

hair keratin peptide electrostatic interactions keratin/peptide complex molecular mechanics–Poisson‐Boltzmann surface area MM-PBSA dielectric constant free energy calculations keratin

Studysummary This study's molecular dynamics simulations suggest that electrostatic interactions mainly stabilize peptide binding to human hair keratin, with the protein's dielectric constant significantly affecting free energy calculations.

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