Journal
CHEMICAL PHYSICS
Volume 455, Issue -, Pages 17-22Publisher
ELSEVIER SCIENCE BV
DOI: 10.1016/j.chemphys.2015.03.015
Keywords
SWCNT; Molecular dynamics; DNA; Rice; Carbon nanotube; Watson-Crick nucleobase pairs
Funding
- National Institute of Food and Agriculture (US Department of Agriculture) under USDA-NIFA-AFRI [2012-67018-30186]
- Direct For Computer & Info Scie & Enginr
- Division Of Computer and Network Systems [1229316] Funding Source: National Science Foundation
Ask authors/readers for more resources
The uptake of carbon nanotubes (CNT) influences the output of plants, potentially through interactions between the DNA and CNTs. However, little is known about the changes in the plant DNA due to CNT proximity. We report changes in rice plant DNA in the proximity of single walled CNT (SWCNT) using molecular dynamics simulations. The DNA experiences breaking and forming of hydrogen bonds due to unzipping of Watson-Crick (WC) nucleobase pairs and wrapping onto SWCNT. The number of hydrogen bonds between water and DNA nucleobases decreases due to the presence of SWCNT. A higher number of guanine-cytosine (Gua-Cyt) WC hydrogen bonds break as compared to adenine-thymine (Ade-Thy), which suggests that Gua and Cyt bases play a dominant role in DNA-SWCNT interactions. We also find that changes to non-WC nucleobase pairs and van der Waals attractive interactions between WC nucleobase pairs and SWCNT cause significant changes in the conformation of the DNA. (C) 2015 Elsevier B.V. All rights reserved.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available