Combining metadynamics simulation and experiments to characterize dendrimers in solution

Pavan, Giovanni Maria and Barducci, Alessandro and Albertazzi, Lorenzo and Parrinello, Michele (2013) Combining metadynamics simulation and experiments to characterize dendrimers in solution. Soft Matter, 9. pp. 2593-2597. ISSN 1744-6848

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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.

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