研究生: |
許敦程 Tun-cheng Hsu |
---|---|
論文名稱: |
質子化三甘胺酸、去質子化二甘胺酸、去質子化三甘胺酸的斷鍵反應機制之理論計算研究 Ab Initio Study of the Fragmentation Pathways of Deprotonated Diglycine、 Protonated Triglycine and Deprotonated Triglycine |
指導教授: |
江志強
Jyh-Chiang Jiang |
口試委員: |
蔡大翔
Dah-Shyang Tsai 孫英傑 Ying-Chieh Sun 張煥正 none |
學位類別: |
碩士 Master |
系所名稱: |
工程學院 - 化學工程系 Department of Chemical Engineering |
論文出版年: | 2005 |
畢業學年度: | 93 |
語文別: | 中文 |
論文頁數: | 143 |
中文關鍵詞: | 質子化三甘胺酸 、去質子化二甘胺酸 、去質子化三甘胺酸 、斷鍵反應機制 |
外文關鍵詞: | protonated triglycine, deprotonated diglycine, deprotonated triglycine, Fragmentation Pathway |
相關次數: | 點閱:168 下載:2 |
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本文使用ab initio計算,探討胜肽斷鍵的機制,研究的對象包含去質子化二甘胺酸、去質子化三甘胺酸與質子化三甘胺酸。此外也會探討質子化三甘胺酸在含一個水與二個水時,對於斷鍵機制的影響。利用B3LYP/6-31+G(d)的方法來計算反應物、中間產物、過渡態、與產物的結構、振動頻率及能量。計算顯示去質子化的結構斷鍵所需的能量,遠大於質子化的結構斷鍵所需的能量。去質子化三甘胺酸最容易斷鍵的地方是C端的碳-碳鍵,而質子化三甘胺酸中最容易斷鍵的地方是C端的胜肽鍵。質子化三甘胺酸在C端含水時,斷鍵所需的能量會升高,而當質子化三甘胺酸有兩個水時,斷鍵所需能量也會升高。
In this thesis, ab initio calculation was used to investigate the fragmentation pathways of peptide bond in the deprotonated diglycine, deprotonated triglycine and protonated triglycine. In addition, the water effect on the fragmentation was also investigated. The molecular conformation, vibration frequency and energy of reactant, intermediate, transition state, and product were determinated by the ab initio calculation at B3LYP level using 6-31+G(d) basis set. The results show the energy barriers of the fragmentation on the deprotonated structure are much higher than those on the protonated structure. The C- C bond in C-terminal on the deprotonated triglycine is the easiest to break, otherwise, peptide bond in C-terminal on the protonated triglycine is the easiest to break. In general, the energy barriers of fragmentations are increased as the protonated triglycine surrounded with water molecules.
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