Please use this identifier to cite or link to this item:

TitleMolecular modeling of hair keratin/peptide complex : using MM-PBSA calculations to describe experimental binding results
Author(s)Azóia, Nuno G.
Fernandes, Margarida M.
Micaelo, N. M.
Soares, Cláudio M.
Paulo, Artur Cavaco
KeywordsDielectric constant
Free energy
Free energy of solvation
Keratin dimer
Hair fiber
Issue date2012
JournalProteins : Structure, Function, and Bioinformatics
Abstract(s)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.
Publisher version
AccessOpen access
Appears in Collections:DET/2C2T - Artigos em revistas internacionais com arbitragem científica

Files in This Item:
File Description SizeFormat 
2012 Molecular modeling of hair keratin-peptide complex....pdfMolecular modeling of hair keratin/peptide complex: Using MM-PBSA calculations to describe experimental binding results843,26 kBAdobe PDFView/Open

Partilhe no FacebookPartilhe no TwitterPartilhe no DeliciousPartilhe no LinkedInPartilhe no DiggAdicionar ao Google BookmarksPartilhe no MySpacePartilhe no Orkut
Exporte no formato BibTex mendeley Exporte no formato Endnote Adicione ao seu ORCID