Abstract
BackgroundGold nanoparticles now command a great deal of attention for medical applications. Despite the importance of nano-bio interfaces, interaction between peptides and proteins with gold surfaces is not still fully understood, especially in a molecular level.MethodsIn the present study computational simulation of adsorption of 20 amino acids, in three forms of mono-amino acid, homo di-peptide and homo tri-peptide, on the gold nanoparticles was performed by Gromacs using OPLSAA force field. The flexibility, stability, and size effect of the peptides on the gold nanoparticles were studied as well as the molecular structure of them.ResultsAccording to our results, adsorbed homo tri-peptides on the gold surface had more flexibility, more gyration, and the farthest distance from the GNP in comparison with homo di-peptides and mono-amino acids.ConclusionOur findings provide new insights into the precise control of interactions between amino acids anchored on the GNPs.Electronic supplementary materialThe online version of this article (doi:10.1186/s40199-014-0085-2) contains supplementary material, which is available to authorized users.
Highlights
Gold nanoparticles command a great deal of attention for medical applications
In 2010, using GOLP force field, amino acids conformation on the gold surface was founded by Martin Hoefling et al [7] and in 2011; they showed the interaction of beta-sheet peptides with a gold surface and found that adsorption occurs in a stepwise mechanism [8]
In the last paper published by our group we showed mono amino acids conformations after adsorption on the Gold nanoparticle (GNP) surface [9]
Summary
Despite the importance of nano-bio interfaces, interaction between peptides and proteins with gold surfaces is not still fully understood, especially in a molecular level. Methods: In the present study computational simulation of adsorption of 20 amino acids, in three forms of mono-amino acid, homo di-peptide and homo tri-peptide, on the gold nanoparticles was performed by Gromacs using OPLSAA force field. Gold nanoparticle (GNP) is one of nanomaterials attracted a great deal of attention in medical sciences because of their biocompatibility and ability to conjugate to organic compounds and bio-molecules which make them useful in biochemical sensing and detection [2]. Despite the critical importance of nano-bio interfaces, In 2007, with the help of molecular dynamic (MD) simulations and COMPASS force field, Zhen Xu et al showed histidine and histidine containing peptide adsorption behavior on gold surface [5]. In 2010, using GOLP force field, amino acids conformation on the gold surface was founded by Martin Hoefling et al [7] and in 2011; they showed the interaction of beta-sheet peptides with a gold surface and found that adsorption occurs in a stepwise mechanism [8]
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