2012/07/02 by Michael E. Foster, Bryan M. Wong · 2 citations
Biochemistry, Genetics and Molecular Biology · Chemistry · Physics and Astronomy · #Advanced NMR Techniques and Applications #DNA #DNA and Nucleic Acid Chemistry #Density functional theory #Excitation #Nucleobase #Quasiparticle #RNA #RNA and protein synthesis mechanisms #cond-mat.mtrl-sci #physics.atm-clus #physics.chem-ph
paper · pdf · doi:10.1021/ct300420f
published as Journal of Chemical Theory and Computation, 8, 2682 (2012) · Accepted by the Journal of Chemical Theory and Computation
openalex publication_date 2012/07/02 · arxiv created 2012/09/25 · arxiv updated 2015/03/12 · openalex created_date 2016/06/24 · openalex updated_date 2026/08/05
Using a nonempirically tuned range-separated DFT approach, we study both the quasiparticle properties (HOMO-LUMO fundamental gaps) and excitation energies of DNA and RNA nucleobases (adenine, thymine, cytosine, guanine, and uracil). Our calculations demonstrate that a physically motivated, first-principles tuned DFT approach accurately reproduces results from both experimental benchmarks and more computationally intensive techniques such as many-body GW theory. Furthermore, in the same set of nucleobases, we show that the nonempirical range-separated procedure also leads to significantly improved results for excitation energies compared to conventional DFT methods. The present results emphasize the importance of a nonempirically tuned range-separation approach for accurately predicting both fundamental and excitation gaps in DNA and RNA nucleobases.