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Entropy 2012, 14(4), 630-641; doi:10.3390/e14040630
Article

Effect of Gold Nanoparticle Conjugation on Peptide Dynamics and Structure

 and *
Received: 31 January 2012; in revised form: 10 March 2012 / Accepted: 19 March 2012 / Published: 23 March 2012
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Abstract: Molecular dynamics simulations were used to characterize the structure and dynamics for several peptides and the effect of conjugating them to a gold nanoparticle. Peptide structure and dynamics were compared for two cases: unbound peptides in water, and peptides bound to the gold nanoparticle surface in water. The results show that conjugating the peptides to the gold nanoparticle usually decreases conformational entropy, but sometimes increases entropy. Conjugating the peptides can also result in more extended structures or more compact structures depending on the amino acid sequence of the peptide. The results also suggest that if one wishes to use peptide-nanoparticle conjugates for drug delivery it is important that the peptides contain secondary structure in solution because in our simulations the peptides with little to no secondary structure adsorbed to the nanoparticle surface.
Keywords: nanoparticle-peptide interactions; molecular dynamics; drug delivery; nano-conjugate nanoparticle-peptide interactions; molecular dynamics; drug delivery; nano-conjugate
This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

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MDPI and ACS Style

Lee, K.H.; Ytreberg, F.M. Effect of Gold Nanoparticle Conjugation on Peptide Dynamics and Structure. Entropy 2012, 14, 630-641.

AMA Style

Lee KH, Ytreberg FM. Effect of Gold Nanoparticle Conjugation on Peptide Dynamics and Structure. Entropy. 2012; 14(4):630-641.

Chicago/Turabian Style

Lee, Kuo Hao; Ytreberg, F. Marty. 2012. "Effect of Gold Nanoparticle Conjugation on Peptide Dynamics and Structure." Entropy 14, no. 4: 630-641.


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