臺灣博碩士論文加值系統

兩種DFT方案B3LYP和ωB97X-D用於檢查正常鹼基與8-羥基-2'-鳥嘌呤（8-oxoG）及其烯醇形式8-Oxo-2'-鳥嘌呤（8-OHG）之間的錯配。 結構最佳化後，總共各獲得了19個穩定的配對錯誤。
發現8-OHG·G的結合比其他對和正常的G·C對更強。 但是據報導會導致突變的8-OHG·A競爭性不強。 8-OHG的烯醇氫在與正常鹼基的牢固結合中起重要作用。 對於8-oxoG·鹼基對，這些鹼基對的結合力通常比正常的G·C組合還弱。

Two DFT schemes, B3LYP and ωB97X-D, were employed to examine the misincorporation between normal bases and 8-hydroxy-2'-guanine(8-oxoG) and its enol form, 8-Oxo-2'-guanine(8-OHG). Total of 19 stable mispairings each were obtained upon optimization.
It is found that 8-OHG·G is bound even stronger than other pairs and normal G·C pair. But 8-OHG·A, which has been reported to lead to mutations, are not so competitive. Enolic hydrogen of 8-OHG plays a big role in strong binding with normal bases. For 8-oxoG·base pairs, these pairs mostly bind weaker than normal G·C pair.

Abstract 2
Chapter 1 Introduction 4
Chapter 2 Computation Method 8
2.1 computation details 8
2.2 Density Functional Theory 10
2.3 Split-valence Basis Set 15
2.4 Basis Set Superposition Error[32] 16
Chapter 3 Results and Discussion 18
3.1 Effect of oxidative addition on guanine 18
3.2 Charge Density Distributions 21
3.3 Oxidized Guanine Complexes 24
3.4 binding energies of normal GC 68
3.5 binding Gibbs free energies 69
3.6 Comparation with FaPyG Mispairing 73
Chapter 4 Conclusion 75
References 77

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