Computational Analysis of Dinucleoside Monophosphates: Comparing Structural Properties of Analogous Strands of Deoxyribonucleic Acids and Ribonucleic Acids Using Quantum Density Functional Calculations

The objective of this experiment was to determine the relative stabilities of dinucleoside monophosphates using density functional theory calculations. The calculations performed used Gaussian16 density functionals (Frisch et al., 2014) and Schrödinger’s equation to determine the optimal structure of single strands of two-base long deoxyribonucleic acids and their analogous ribonucleic acids. The strands looked at were composed of, respectively, deoxyadenosine-deoxycytidine, and deoxyguanosine-deoxythymidine for the DNA strands. The RNA strands were composed of, respectively, adenosine-cytosine, guanine-uracil, and guanine-thymine. The Hartree-Fock energies of the DNA AC and GT strands as well as those of the RNA AC, GT, and GU strands respectively were of -9.5672 x10-15 J, -1.0153 x10-14 J, -1.0223 x10-14 J, -1.0809 x10-14 J, and -1.0638 x10-14 J. Each of these were determined using Gaussian16 with the wB97X-D/6-31+G(d,p) model and tabulated using AIMAll (AIMSum, 2019). These values show that the RNA strands are more stable than the DNA strands with the adenosine-containing strands being the least stable in both the DNA and RNA forms respectively.