While the structure and dynamics of a range of nucleic acid model compounds have been studied previously, little has been reported to date on how the conformer distribution of these fragments are dependent on the presence of the quantum-mechanical properties of nuclei. However, the dynamics-driven sampling of conformers is critical to our understanding of the properties of DNA, such as the rate of photodamage. We report our initial work exploring the dynamics of the dinucleotide building blocks dApdA and dTpdT using ring-polymer molecular dynamics (RPMD) to model nuclear quantum effects. While we show initial evidence that NQEs lead to increased destacking of the DNA base stacks, it appears that sampling using RPMD is heavily dependent on the initial conformation adopted by the DNA. Further studies are required to accurately sample and definitively determine the effect of NQEs on the conformational distribution of DNA fragments.
Biographical Statement
Dr. Yu Kay Law was born in Hong Kong, and completed his Masters in Physics from Selwyn College, Cambridge and his PhD in Biophysics at The Ohio State University, where he studied the relationship between conformer distributions and the photoreaction rates of DNA model compounds. After teaching for two years in the Department of Chemistry, Fort Hays State University, he moved to Indiana University East where he currently serves as Associate Professor of Chemistry and has taught across the chemistry and physics curriculum from non-majors introductory courses to graduate-level courses for dual credit teachers. He has extended his research work as an independent faculty member by examining the effect of nuclear quantum effects on the photophysics of model chromophores as well as how different placement measures and uses of technology affect student engagement and performance in introductory chemistry courses.
