Computer simulation study of the structural stability and materials properties of DNA-intercalated layered double hydroxides.
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.
Thyveetil
Mary-Ann
MA
Centre for Computational Science, Department of Chemistry, University College London, 20 Gordon Street, London WC1H 0AJ, United Kingdom.
Coveney
Peter V
PV
Greenwell
H Chris
HC
Suter
James L
JL
D000536:Aluminum Hydroxide / Q000737:chemistry*; D003198:Computer Simulation; D004247:DNA / Q000737:chemistry* / Q000648:ultrastructure; D006860:Hydrogen Bonding; D008276:Magnesium Hydroxide / Q000737:chemistry*; D008958:Models, Molecular; D009690:Nucleic Acid Conformation; D011789:Quantum Theory; D014867:Water / Q000737:chemistry; D014961:X-Ray Diffraction
D014867:Water; D000536:Aluminum Hydroxide; D004247:DNA; D008276:Magnesium Hydroxide