Molecular dynamics simulations of DNA-polycation complex formation.

ABSTRACT: Complexes formed from DNA and polycations are of interest because of their potential use in gene therapy; however, there remains a lack of understanding of the structure and formation of DNA-polycation complexes at atomic scale. In this work, molecular dynamics simulations of the DNA duplex d(CGCGAATTCGCG) in the presence of polycation chains are carried out to shed light on the specific atomic interaction that result in complex formation. The structures of complexes formed from DNA with polyethylenimine, which is considered one of the most promising DNA vector candidates, and a second polycation, poly-L-lysine, are compared. After an initial separation of approximately 50 A, the DNA and polycation come together and form a stable complex within 10 ns. The DNA does not undergo any major str

SUBMITTER: Ziebarth J 

PROVIDER: S-EPMC2756393 | biostudies-literature | 2009 Oct

REPOSITORIES: biostudies-literature