title: Coarse-grained molecular dynamics simulations of DNA condensation by block copolymer and formation of core-corona structures.
abstract: Coarse-grained molecular dynamics simulations are used to study the condensation of single polyanion chains with block copolymers composed of cationic and neutral blocks. The simulations are an effort to model complexes formed with DNA and cationic copolymers such as polyethylenimine-g-polyethylene glycol which have been used in gene delivery. The simulations reveal that increases in the cationic block length of the copolymer result in greater condensation of the polyanion. The ability of the complexes to form core-corona structures, with the neutral blocks of the copolymers forming a corona around a dense core formed from the charged beads, is investigated. The core-corona structure is shown to be dependent on both condensation of the polyanion chain and the length of the neutral block of the copolymer. Increasing the length of the cationic and neutral blocks of the copolymer both result in improvement in the core-corona structure. The internal structure of the complex core is shown to be a function of the architecture of the copolymer. Complexes formed from linear diblock copolymers have homogeneous cores with similarly arranged cationic and anionic beads; however, complexes formed with star-shaped copolymers have a layered core structure, with anionic beads found in the center of the cores.
authors.affiliation: Department of Chemistry, The University of Memphis, Memphis, Tennessee 38152, USA.
authors.forename: Jesse
authors.initials: J
authors.lastname: Ziebarth
authors.forename: Yongmei
authors.initials: Y
authors.lastname: Wang
mesh_terms: D002412:Cations; D004247:DNA / Q000737:chemistry*; D056004:Molecular Dynamics Simulation; D000071228:Polyelectrolytes; D011092:Polyethylene Glycols / Q000737:chemistry*; D011094:Polyethyleneimine / Q000737:chemistry*; D011108:Polymers / Q000737:chemistry
chemical_list: D002412:Cations; D004247:DNA; D000071228:Polyelectrolytes; D011092:Polyethylene Glycols; D011094:Polyethyleneimine; D011108:Polymers
references.citation: Eur J Pharm Biopharm. 2005 Jul;60(2):247-66
references.pmid: 15939236
references.citation: J Chem Phys. 2006 Nov 21;125(19):194902
references.pmid: 17129162
references.citation: J Mol Graph. 1996 Feb;14(1):33-8, 27-8
references.pmid: 8744570
references.citation: Bioconjug Chem. 2002 Jul-Aug;13(4):845-54
references.pmid: 12121141
references.citation: Langmuir. 2004 Feb 17;20(4):1073-84
references.pmid: 15803680
references.citation: Biophys J. 2001 Jan;80(1):130-9
references.pmid: 11159388
references.citation: J Gene Med. 2005 Aug;7(8):992-1009
references.pmid: 15920783
references.citation: J Biol Phys. 2006 Nov;32(5):421-34
references.pmid: 19669448
references.citation: J Phys Chem B. 2006 Dec 7;110(48):24652-65
references.pmid: 17134228
references.citation: J Chem Phys. 2006 Mar 28;124(12):124913
references.pmid: 16599731
references.citation: J Chem Phys. 2006 Apr 21;124(15):154902
references.pmid: 16674260
references.citation: Phys Rev E Stat Nonlin Soft Matter Phys. 2002 Aug;66(2 Pt 1):021802
references.pmid: 12241203
references.citation: Adv Colloid Interface Sci. 2009 Mar-Jun;147-148:300-18
references.pmid: 19038373