Structure and Dynamics of DNA−Dendrimer Complexation:  Role of Counterions, Water, and Base Pair Sequence

Maiti, Prabal K.; Bagchi, Biman

doi:10.1021/nl061609m

Cited by 142 publications

(199 citation statements)

References 50 publications

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“…In particular, the only atomic-scale MD study of dendrimer-DNA complexes 31 show that a ssDNA fragment in a complex is located considerably far away from the dendrimer center as compared to the picture revealed in our simulations (see Figure 9). There might be several reasons for such a discrepancy.…”

Section: Localization Of Chain In Complexcontrasting

confidence: 44%

Complexes Comprised of Charged Dendrimers, Linear Polyelectrolytes, and Counterions: Insight through Coarse-Grained Molecular Dynamics Simulations

2008

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Given the exceptional potential of dendrimer macromolecules for numerous biomedical applications, we performed extensive coarse-grained molecular dynamics simulations to investigate the role of electrostatic interactions in complexes comprised of cationic dendrimers with oppositely charged linear polyelectrolytes. For this purpose, we varied the nature of polyelectrolytes by considering both mono-and divalent chains and studied these cases for different valency of counterions. The dielectric properties of the solvent were also varied systematically. The counterions as well as solvent molecules were explicitly included in the model. It turned out that the complexation of a linear polyelectrolyte with a dendrimer leads to a remarkable condensation of the complex. Furthermore, formation of the complex gives rise to a considerable dehydration of the chain, the dehydration becoming more pronounced when the electrostatic interactions strengthen. Thus, charged dendrimers clearly demonstrate ability for efficient compaction of guest chains and protective screening of the chains from the surrounding medium, the two well-known prerequisites for vehicle-mediated delivery of drugs and genes into cells. In addition, our study indicates noticeable effects of counterions on the structure of dendrimer-chain complexes. These effects become more pronounced with increasing strength of electrostatic interactions.

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Section: Localization Of Chain In Complexcontrasting

confidence: 44%

Complexes Comprised of Charged Dendrimers, Linear Polyelectrolytes, and Counterions: Insight through Coarse-Grained Molecular Dynamics Simulations

2008

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“…In particular, atomic-force-microscopy data [8] and titration combined with spectroscopy [9] indicate that DNA macromolecules wrap around charged dendrimer-like polymers. Recently these experimental results were confirmed by the fully-atomistic molecular-dynamics (MD) simulations of Maiti and Bagchi [10]. Nevertheless, the physical properties of charged dendrimers in complexes with oppositely charged linear PE have been poorly understood.…”

Section: Introductionmentioning

confidence: 85%

“…Such a situation is realized, for example, for PAMAM and other dendrimers in water solutions at neutral pH [10,17,18]. The linear-polyelectrolyte chain is represented as a system of N ch beads, possessing the opposite charge -e, and connected by rigid bonds of the same length l. For both dendrimer and linear PE no valence-and torsional-angle interactions are taken into account.…”

Section: Model Of a Complexmentioning

confidence: 99%

Dynamics of Complexation of a Charged Dendrimer by Linear Polyelectrolyte: Computer Modelling

Lyulin

Darinskii

2007

E-Polymers

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Brownian-dynamics simulations have been performed for complexes formed by a charged dendrimer and a long oppositely charged linear polyelectrolyte when overcharging phenomenon is always observed. After complex formation the orientational mobility of the individual dendrimer bonds, the fluctuations of the dendrimer size, and the dendrimer rotational diffusion have been simulated. Corresponding relaxation times do not depend on the linear-chain length in a complex and are close to those for a single neutral dendrimer. At the same time fluctuations of the size of a complex are completely defined by the corresponding fluctuations of a linear polyelectrolyte size. Adsorbed polyelectrolyte practically does not feel the rotation of a dendrimer; simulated complexes may be considered as nuts with light core (dendrimer) and heavy shell (adsorbed linear polymer); the electrostatic contacts between dendrimer and oppositely charged linear polymer are easily broken due to the very fast dendrimer-size fluctuations.

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“…Two very relevant results are: (i) the possible overcharging of the sphere by the long PE and (ii) a strong wrapping of the PE about the sphere (see figure 7 for an example). A considerable effort was also provided by the simulators [106,107,108,109,110,111,112,113,114,115,116,91,117] these last twelve years. Some relevant findings in this field can be summarized as follows:…”

Section: Oppositely Charged Spherical Substratesmentioning

confidence: 99%

Electrostatics in soft matter

Messina

2009

J. Phys.: Condens. Matter

197

216

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Abstract. Recent progress in the understanding of the effect of electrostatics in soft matter is presented. A vast amount of materials contains ions ranging from the molecular scale (e.g., electrolyte) to the meso/macroscopic one (e.g., charged colloidal particles or polyelectrolytes). Their (micro)structure and physicochemical properties are especially dictated by the famous and redoubtable long-ranged Coulomb interaction. In particular theoretical and simulational aspects, including the experimental motivations, will be discussed.

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Structure and Dynamics of DNA−Dendrimer Complexation: Role of Counterions, Water, and Base Pair Sequence

Cited by 142 publications

References 50 publications

Complexes Comprised of Charged Dendrimers, Linear Polyelectrolytes, and Counterions: Insight through Coarse-Grained Molecular Dynamics Simulations

Complexes Comprised of Charged Dendrimers, Linear Polyelectrolytes, and Counterions: Insight through Coarse-Grained Molecular Dynamics Simulations

Dynamics of Complexation of a Charged Dendrimer by Linear Polyelectrolyte: Computer Modelling

Electrostatics in soft matter

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