An Ab Initio Computation of the Potential Energy Surfaces of the DNA Bases

• Main Authors: Filinovich, Anjali F, Andrianarijaona, Vola
• Format: Text
• Language: unknown
• Published: Knowledge Exchange 2023
• Subjects: Biological and Chemical Physics; Quantum Physics; Orca
• Online Access: https://knowledge.e.southern.edu/crd/2023/sciences/5; https://knowledge.e.southern.edu/context/crd/article/1256/viewcontent/Draft3.pdf

The potential energy surfaces of atoms in DNA can be analyzed and compared to show how their bonds break. This DNA potential energy reference data is very useful to understanding how DNA damage occurs, however, a dataset of relevant potential energy surfaces is not available for scientific use. We obtain the potential energy surfaces of various atoms in the four DNA bases adenine, thymine, guanine, and cytosine, by moving an atom in these molecules in three orthogonal directions using ORCA, an ab initio quantum chemistry software. Density functional theory isused to compute potential energies as an atom is moved, and this data is compiled into a useful three-dimensional surface for experimental application.