Thermal conductivity of isolated single molecule DNA fragments is of
importance for nanotechnology, but has not yet been measured experimentally.
Theoretical estimates based on simplified (1D) models predict anomalously high
thermal conductivity. To investigate thermal properties of single molecule DNA
we have developed a 3D coarse-grained (CG) model that retains the realism of the
full all-atom description, but is significantly more efficient. Within the
proposed model each nucleotide is represented by 6 particles or grains; the
grains interact via effective potentials inferred from classical molecular
dynamics (MD) trajectories based on a well-established all-atom potential
function. Comparisons of 10 ns long MD trajectories between the CG and the
corresponding all-atom model show similar root-mean-square deviations from the
canonical B-form DNA, and similar structural fluctuations. At the same time, the
CG model is 10 to 100 times faster depending on the length of the DNA fragment
in the simulation. Analysis of dispersion curves derived from the CG model
yields longitudinal sound velocity and torsional stiffness in close agreement
with existing experiments. The computational efficiency of the CG model makes it
possible to calculate thermal conductivity of a single DNA molecule not yet
available experimentally. For a uniform (polyG-polyC) DNA, the estimated
conductivity coefficient is 0.3 W/mK which is half the value of thermal
conductivity for water. This result is in stark contrast with estimates of
thermal conductivity for simplified, effectively 1D chains (”beads on a
spring”) that predict anomalous (infinite) thermal conductivity. Thus,
full 3D character of DNA double-helix retained in the proposed model appears to
be essential for describing its thermal properties at a single molecule
level.