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Density Functional Theory Study Of Electronic Structure And Muon Hyperfine Interaction In Guanine-Cytosine Double Strand Dna Molecule
(2023-12)
Jamaludin, Ammaina
Deoxyribonucleic acid (DNA) is a double helical molecule that serves as a medium for an efficient electron transport process that are closely related to DNA damage and development of DNA-based devices. The complexity of understanding the electron transport within DNA molecule has intrigued researchers to perform Muon Spin Resonance (μSR) eksperiment which can provide information regarding the topology of electron transport, electron mobility, and muon hyperfine coupling constant (HFCC). However, all the information is very difficult to be interpreted because the electronic structure and muon HFCC is still unclear due to the unknown position of muonium trapping sites. Therefore, Density Functional Theory (DFT) method at B3LYP/6-31G level was employed to study the electronic structure, muonium trapping sites and muon HFCC. The aims of this study are to determine the electronic structure of pure and methylated 1, 2, and 3 base pair guanine-cytosine double strand DNA, and to predict the external applied magnetic fields in Avoided Level Crossing Muon Spin Resonance (ALC-μSR) measurements to observe any resonance dips in the spectrums. It was found that the addition of a methyl group at the C5 atom of the cytosine base does not affect the overall sizes of the studied DNA molecules.