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Multiscale Modeling of Dendrimers and Their Interactions with Bilayers and Polyelectrolytes
Laboratory of Computational Biology, National Heart, Lung, and Blood Institute, National Institutes of Health, Bethesda, MD, 20892, USA
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; in revised form: 3 January 2009 / Accepted: 16 January 2009 / Published: 19 January 2009
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
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Lee, H.; Larson, R.G. Multiscale Modeling of Dendrimers and Their Interactions with Bilayers and Polyelectrolytes. Molecules 2009, 14, 423-438.
Lee H, Larson RG. Multiscale Modeling of Dendrimers and Their Interactions with Bilayers and Polyelectrolytes. Molecules. 2009; 14(1):423-438.
Lee, Hwankyu; Larson, Ronald G. 2009. "Multiscale Modeling of Dendrimers and Their Interactions with Bilayers and Polyelectrolytes." Molecules 14, no. 1: 423-438.