| 摘要: | 本研究利用密度泛函理論(Density Functional Theory ; DFT)研究硝化酪氨酸與嵌合第一列過渡金屬(Sc ,Ti ,V ,Cr ,Mn ,Fe ,Co ,Ni ,Cu ,Zn )的三角形磁性單孔鋸齒狀石墨烯奈米薄片(graphene triangular nanoflakes ; GTNFs)之間的吸附情形，探索GTNFs檢測蛋白質硝化酪氨酸(nitration tyrosine ; NT)生物傳感器的可能性。
首先使用DFT內的指令B3LYP/LANL2DZ計算出第一列過渡金屬嵌入三角形磁性單孔鋸齒狀石墨烯奈米薄片的各個重態，選擇其最低零點能量(Zero-Point ; ZP)與硝化酪氨酸進行吸附的計算。硝化酪氨酸分別以酚環端(R-site)和硝基端(N-site)做吸附計算，從自旋密度(Spin Density)顯示硝化酪氨酸和嵌合金屬的石墨烯之間有電子轉移的現象，由計算結果顯示，嵌合金屬的石墨烯對硝化酪氨酸有感度，因此利用嵌合金屬的石墨烯檢測NT是有應用的可能性。
The adsorption of nitrated tyrosine on the first group transition metal-doped (Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Zn)graphene triangular nanoflakes (GTNFs) was studied by density functional theory in order to explore the possibility of using graphene-based biosensor to detect the nitration tyrosine (NT). The configurations of phenolic ring coordination and nitro group coordination on the GTNF5 were compared. GTNFs with special magnetic configurations, can serve as building blocks for design of new C-based magnetic materials. Besides the edge terminations, partially hydrogenation of interior C atoms in the GTNFs breaks the conjugate π orbitals and thus leads to extranet magnetic moment.
First, we use the B3LYP / LANL2DZ instruction in DFT to calculate the first group transition metal-doped GTNFs, and select the structure which has lowest zero-point energy to adsorption with nitrated tyrosine. Nitrated tyrosine was adsorbed at the R-site and N-site, respectively, and Spin Density showed that there was electron transfer between nitrated tyrosine and metal-doped GTNFs, the results show that the metal-doped GTNFs has a sensitivity to nitrated tyrosine, so the use of metal-doped GTNFs detection nitrated tyrosine is the possibility of application. |
