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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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Article information


Submitted
23 Nov 2012
Accepted
15 Jan 2013
First published
28 Jan 2013

Soft Matter, 2013,9, 2593-2597
Article type
Communication

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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