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Issue 9, 2013
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Combining metadynamics simulation and experiments to characterize dendrimers in solution

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Abstract

We report a combined theoretical–experimental approach to characterize dendrimers and Polyethylene Glycol (PEG)–dendrimer hybrids in solution. Well-tempered metadynamics simulation allows for an exhaustive sampling of the conformational fluctuations in solution. In contrast to classical molecular dynamics, molecular flexibility can also be captured. Simulations are in agreement with our dynamic light scattering experiments providing a complete picture of these semi-flexible molecules in solution.

Graphical abstract: Combining metadynamics simulation and experiments to characterize dendrimers in solution

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Publication details

The article was received on 23 Nov 2012, accepted on 15 Jan 2013 and first published on 28 Jan 2013


Article type: Communication
DOI: 10.1039/C3SM27706B
Citation: Soft Matter, 2013,9, 2593-2597
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    Combining metadynamics simulation and experiments to characterize dendrimers in solution

    G. M. Pavan, A. Barducci, L. Albertazzi and M. Parrinello, Soft Matter, 2013, 9, 2593
    DOI: 10.1039/C3SM27706B

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