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
Article Menu

Export Article

Open AccessReview
Molecules 2009, 14(1), 423-438; doi:10.3390/molecules14010423

Multiscale Modeling of Dendrimers and Their Interactions with Bilayers and Polyelectrolytes

1
Laboratory of Computational Biology, National Heart, Lung, and Blood Institute, National Institutes of Health, Bethesda, MD, 20892, USA
2
Departments of Chemical Engineering, Biomedical Engineering, Mechanical Engineering, and Macromolecular Science and Engineering Program, University of Michigan, Ann Arbor, MI, 48109, USA
*
Author to whom correspondence should be addressed.
Received: 10 December 2008 / Revised: 3 January 2009 / Accepted: 16 January 2009 / Published: 19 January 2009
(This article belongs to the Special Issue Dendrimers - from Synthesis to Applications)
View Full-Text   |   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 (CC BY 3.0).

Scifeed alert for new publications

Never miss any articles matching your research from any publisher
  • Get alerts for new papers matching your research
  • Find out the new papers from selected authors
  • Updated daily for 49'000+ journals and 6000+ publishers
  • Define your Scifeed now

SciFeed Share & Cite This Article

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.

Show more citation formats Show less citations formats

Related Articles

Article Metrics

Article Access Statistics

1

Comments

[Return to top]
Molecules EISSN 1420-3049 Published by MDPI AG, Basel, Switzerland RSS E-Mail Table of Contents Alert
Back to Top