Molecular Dynamics Simulations Elucidate Nanopore/DNA Interactions (IMAGE)

University of Texas at Austin, Texas Advanced Computing Center

Molecular Dynamics Simulations Elucidate Nanopore/DNA Interactions

Caption

Molecular dynamics simulations on Stampede reproduced the capture of nanocarrier-DNA complex by a mutant alpha-hemolysin pore embedded in lipid bilayer. This video depicts ~35 nanoseconds of simulation time. The protein is shown in orange cutaway, the membrane in ochre lines and spheres, and the nanocarrier-DNA complex in licorice: DNA in red, proteo-nucleic acids (PNA) in teal, and polycationic peptide tag in blue and green.

Credit

Kai Tian, Karl Decker, Aleksei Aksimentiev, and Li-Qun Gu, University of Missouri, University of Illinois at Urbana-Champaign

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