Next Article in Journal
Phenolics: Occurrence and Immunochemical Detection in Environment and Food
Next Article in Special Issue
Theoretical Study on Exciton Dynamics in Dendritic Systems: Exciton Recurrence and Migration
Previous Article in Journal
A New Atisane-Type Diterpene from the Bark of the Mangrove Plant Excoecaria Agallocha
Molecules 2009, 14(1), 423-438; doi:10.3390/molecules14010423
Review

Multiscale Modeling of Dendrimers and Their Interactions with Bilayers and Polyelectrolytes

1,*  and 2
Received: 10 December 2008; in revised form: 3 January 2009 / Accepted: 16 January 2009 / Published: 19 January 2009
(This article belongs to the Special Issue Dendrimers - from Synthesis to Applications)
Download PDF [765 KB, uploaded 18 June 2014]
Abstract: Recent advances in molecular dynamics simulation methodologies and computational power have allowed accurate predictions of dendrimer size, shape, and interactions with bilayers and polyelectrolytes with modest computational effort. Atomistic and coarse-grained (CG) models show strong interactions of cationic dendrimers with lipid bilayers. The CG simulations with explicit lipid and water capture bilayer penetration and pore formation, showing that pore formation is enhanced at high dendrimer concentration, but suppressed at low temperature and high salt concentration, in agreement with experiments. Cationic linear polymers have also been simulated, but do not perforate membranes, evidently because by deforming into a pancake, the charges on a linear polymer achieve intimate contact with a single bilayer leaflet. The relatively rigid dendrimers, on the other hand, penetrate the bilayer, because only by interacting with both leaflets can they achieve a similar degree of contact between charged groups. Also, a “dendrimer-filled vesicle” structure for the dendrimer-membrane interaction is predicted by mesoscale thermodynamic simulations, in agreement with a picture derived from experimental observations. In simulations of complexes of dendrimer and polyelectrolyte, anionic linear chains wrap around the cationic dendrimer and penetrate inside it. Overall, these new results indicate that simulations can now provide predictions in excellent agreement with experimental observations, and provide atomic-scale insights into dendrimer structure and dynamics.
Keywords: Simulation of dendrimer; Dendrimer-bilayer interaction; Dendrimer-induced pore formation; Dendrimer-DNA interaction Simulation of dendrimer; Dendrimer-bilayer interaction; Dendrimer-induced pore formation; Dendrimer-DNA interaction
This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

Export to BibTeX |
EndNote


MDPI and ACS Style

Lee, H.; Larson, R.G. Multiscale Modeling of Dendrimers and Their Interactions with Bilayers and Polyelectrolytes. Molecules 2009, 14, 423-438.

AMA Style

Lee H, Larson RG. Multiscale Modeling of Dendrimers and Their Interactions with Bilayers and Polyelectrolytes. Molecules. 2009; 14(1):423-438.

Chicago/Turabian Style

Lee, Hwankyu; Larson, Ronald G. 2009. "Multiscale Modeling of Dendrimers and Their Interactions with Bilayers and Polyelectrolytes." Molecules 14, no. 1: 423-438.


Molecules EISSN 1420-3049 Published by MDPI AG, Basel, Switzerland RSS E-Mail Table of Contents Alert