Issue 9, 2013

Combining metadynamics simulation and experiments to characterize dendrimers in solution

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

Supplementary files

Article information

Article type
Communication
Submitted
23 Nov 2012
Accepted
15 Jan 2013
First published
28 Jan 2013

Soft Matter, 2013,9, 2593-2597

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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