(376l) DNA Adsorption on Graphene: DFT Modeling Approach | AIChE

(376l) DNA Adsorption on Graphene: DFT Modeling Approach


Vasudevan, V. - Presenter, Georgia Institute of Technology
Jang, S. S. - Presenter, Georgia Institute of Technology
Oh, D. G., Georgia Institute of Technology
Hwang, H. Y., Georgia Institute of Technology

Graphene, a single layer of carbon in a hexagonal lattice, provides lots of potential for a variety of applications in science and technology due to its excellent electronic properties as well as physical and chemical properties. Pristine graphene is used in this study. Deoxyribonucleic acid (DNA), a complex polymer present in nearly all life forms, contains all the information necessary to build and maintain an organism. Single-stranded DNA is essentially a polymer comprised of four unique deoxyribonucleotide monomers. When deoxyribonucleotide monomers are placed on graphene, they interact creating an energy favorable configuration for the deoxyribonucleotides. The purpose of this study is to investigate the deoxyribonucleotide adsorption on pristine graphene. First, we obtained the geometry-optimized structures of the four deoxyribonucleotides using Density Functional Theory (DFT) calculations. We then obtained the geometry-optimized conformations of the deoxyribonucleosides on pristine graphene using DFT calculations. From those conformations, we calculated the binding energy of the deoxyribonucleotides with graphene. Furthermore, we obtained the potential energy curve of the system as a function of intermolecular distance between deoxyribonucleotides and pristine graphene using DFT single-point energy calculations. From these results, we develop a force field to describe DNA exploring a variety of conformations on pristine graphene at various temperature conditions.