Unraveling the Conformational Determinants of Peptide Dendrimers Using Molecular Dynamics Simulations

Filipe, Luis C. S.; Machuqueiro, Miguel; Baptista, Antonio M.; Darbre, Tamis (2013). Unraveling the Conformational Determinants of Peptide Dendrimers Using Molecular Dynamics Simulations. Macromolecules, 46(23), pp. 9427-9436. American Chemical Society 10.1021/ma401574b

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Peptide dendrimers are synthetic tree-like molecules composed of amino acids. There are at least two kinds of preferential structural behaviors exhibited by these molecules, which acquire either compact or noncompact shapes. However, the key structural determinants of such behaviors remained, until now, unstudied. Herein, we conduct a comprehensive investigation of the structural determinants of peptide dendrimers by employing long molecular dynamics simulations to characterize an extended set of third generation dendrimers. Our results clearly show that a trade-off between electrostatic effects and hydrogen bond formation controls structure acquisition in these systems. Moreover, by selectively changing the dendrimers charge we are able to manipulate the exhibited compactness. In contrast, the length of branching residues does not seem to be a major structural determinant. Our results are in accordance with the most recent experimental evidence and shed some light on the key molecular level interactions controlling structure acquisition in these systems. Thus, the results presented constitute valuable insights that can contribute to the development of truly tailor-made dendritic systems.

Item Type:

Journal Article (Original Article)


08 Faculty of Science > Departement of Chemistry and Biochemistry

UniBE Contributor:

Darbre, Tamis


500 Science > 570 Life sciences; biology
500 Science > 540 Chemistry




American Chemical Society




Tamis Darbre-Ferreira

Date Deposited:

20 Aug 2014 13:52

Last Modified:

26 Jun 2016 01:53

Publisher DOI:






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