posted on 2008-04-09, 00:00authored byMary-Ann Thyveetil, Peter V. Coveney, H. Chris Greenwell, James L. Suter
The intercalation of DNA into layered double hydroxides (LDHs) has various applications, including
drug delivery for gene therapy and origins of life studies. The nanoscale dimensions of the interlayer region
make the exact conformation of the intercalated DNA difficult to elucidate experimentally. We use molecular
dynamics techniques, performed on high performance supercomputing grids, to carry out large-scale
simulations of double stranded, linear and plasmid DNA up to 480 base pairs in length intercalated within
a magnesium−aluminum LDH. Currently only limited experimental data have been reported for these
systems. Our models are found to be in agreement with experimental observations, according to which
hydration is a crucial factor in determining the structural stability of DNA. Phosphate backbone groups are
found to align with aluminum lattice positions. At elevated temperatures and pressures, relevant to origins
of life studies which maintain that the earliest life forms originated around deep ocean hydrothermal vents,
the structural stability of LDH-intercalated DNA is substantially enhanced as compared to DNA in bulk
water. We also discuss how the materials properties of the LDH are modified due to DNA intercalation.