Please use this identifier to cite or link to this item: http://hdl.handle.net/1822/22608

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
PublisherWiley
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.
TypeArticle
URIhttp://hdl.handle.net/1822/22608
DOI10.1002/prot.24037
ISSN1097-0134
Publisher versionhttp://dx.doi.org/10.1002/prot.24037
Peer-Reviewedyes
AccessOpen access
Appears in Collections:DET/2C2T - Artigos em revistas internacionais com arbitragem científica

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