Mahalingam, V and Harursampath, D (2021) Thermal Conductivity of B-DNA. In: Journal of Physical Chemistry B .
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Abstract
The thermal conductivity of B-form double-stranded DNA (dsDNA) of the Drew-Dickerson sequence d(CGCGAATTCGCG) is computed using classical molecular dynamics (MD) simulations. In contrast to previous studies, which focus on a simplified 1D model or a coarse-grained model of DNA to reduce simulation times, full atomistic simulations are employed to understand the thermal conduction in B-DNA. Thermal conductivities at different temperatures from 100 to 400 K are investigated using the Einstein-Green-Kubo equilibrium and Müller-Plathe non-equilibrium formalisms. The thermal conductivity of B-DNA at room temperature is found to be 1.5 W/m·K in equilibrium and 1.225 W/m·K in the non-equilibrium approach. In addition, the denaturation regime of B-DNA is obtained from the variation of thermal conductivity with temperature. It is in agreement with previous studies using the Peyrard-Bishop-Dauxois model at a temperature of around 350 K. The quantum heat capacity (Cvq) has given additional clues regarding the Debye and denaturation temperature of 12-bp B-DNA. ©
| Item Type: | Journal Article |
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| Publication: | Journal of Physical Chemistry B |
| Additional Information: | The copyrights for this article belongs to the author. |
| Keywords: | Bioinformatics; DNA; Molecular dynamics; Specific heat, Atomistic simulations; Classical molecular dynamics; Coarse grained models; Denaturation temperatures; Double-stranded DNA (ds-DNA); Non equilibrium; Peyrard-Bishop-Dauxois model; Thermal conduction, Thermal conductivity |
| Department/Centre: | Division of Mechanical Sciences > Aerospace Engineering(Formerly Aeronautical Engineering) |
| Date Deposited: | 21 Dec 2021 04:55 |
| Last Modified: | 21 Dec 2021 04:55 |
| URI: | http://eprints.iisc.ac.in/id/eprint/68206 |
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