Pavan, Giovanni Maria and Albertazzi, Lorenzo and Danani, Andrea (2010) Ability to adapt: different generations of PAMAM dendrimers show different behaviors in binding siRNA. The Journal of Physical Chemistry B, 114 (8). pp. 2667-2675. ISSN 1520-6106
Full text not available from this repository.Abstract
This paper reports a molecular dynamic study to explore the diverse behavior of different generations of poly(amidoamine) (PAMAM) dendrimers in binding siRNA. Our models show good accordance with experimental measurements. Simulations demonstrate that the molecular flexibility of PAMAMs plays a crucial role in the binding event, which is controlled by the modulation between enthalpy and entropy of binding. Importantly, the ability of dendrimers to adapt to siRNA is strongly dependent on the generation and on the pH due to backfolding. While G4 demonstrates good adaptability to siRNA, G6 behaves like a rigid sphere with a consistent loss in the binding affinity. G5 shows a hybrid behavior, maintaining rigid and flexible aspects, with a strong dependence of its properties on the pH. To define the "best binder", the mere energetic definition of binding affinity appears to be no longer effective and a novel concept of "efficiency" should be considered, being the balance between enthalpy and entropy of binding indivisible from the structural flexibility. With this aim, we propose an original criterion to define and rank the ability of these molecules to adapt their structure to bind a charged target.
| Item Type: | Scientific journal article, Newspaper article or Magazine article |
|---|---|
| Subjects: | Physical sciences > Physics > Computational physics |
| Depositing User: | Andrea Danani |
| Date Deposited: | 03 Mar 2015 08:55 |
| Last Modified: | 08 Jul 2016 08:44 |
| URI: | http://repository.supsi.ch/id/eprint/6206 |
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