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BP: Fachverband Biologische Physik
BP 17: Poster Session II
BP 17.65: Poster
Dienstag, 18. März 2025, 18:00–20:30, P4
Quantum Physics Meets Epigenetics: Does Nature Harness Charge and Energy Transfer in Methylated DNA? — •Dennis Herb1,2, Mirko Rossini1,2, and Joachim Ankerhold1,2 — 1Institute for Complex Quantum Systems, Ulm University, Germany — 2Center for Integrated Quantum Science and Technology (IQST), Ulm-Stuttgart, Germany
Charge transfer processes through DNA play a crucial role in gene regulation, including processes such as DNA methylation, an epigenetic modification essential for gene expression. However, the effects of methylation on excitonic energy transfer (EET) and coherent charge transfer (CT) in DNA remain poorly understood. Here, we theoretically investigate the effects of DNA methylation, as well as conformational changes, on biologically relevant DNA sequences. Using a Linear Combination of Atomic Orbitals (LCAO) approach, we compute the molecular electronic structure of nucleic acid bases and derive parameters for a computationally efficient tight-binding (TB) model. Our model incorporates intrinsic relaxation mechanisms for excited states, mimicking internal conversion (IC), and electron-hole Coulomb interactions. This framework provides physical insights into excited state lifetimes, charge separation dynamics, and dipole moments across diverse DNA sequences. By integrating quantum physics and physical chemistry methodologies with genetic and epigenetic analyses, this study offers a powerful interdisciplinary approach to investigate the quantum mechanisms underlying DNA charge dynamics and their modulation by epigenetic modifications.
Keywords: DNA; Coherent; Excitons; Epigenetics