Theoretical investigation of infrared spectra for amyloid fibrils to elucidate the effect of vibrational transition coupling between layers by isotopic editing

計畫名稱:Theoretical investigation of infrared spectra for amyloid fibrils to elucidate the effect of vibrational transition coupling between layers by isotopic editing

所屬單位:化學系

研究團隊:生物材料實驗室

計畫主持人:陳振中

研究人員:趙景豪

資源需求:Gaussian03

使用期間:2008/07~

研究主題:
Theoretical investigation of infrared spectra for amyloid fibrils to elucidate the effect of vibrational transition coupling between layers by isotopic editing

研究內容概述:
Folding is the biophysical process by which polypeptide macromolecules fold into their characteristic and functional 3d conformations, the tertial structures. Misfolding of a protein may lead to aggregation in aqueous solution, one of the situation is fibrillization of protein. The fibrillization makes distinct changes of properties of a protein molecule. Amyloid beta, or said Aβ or Abeta, a peptide of 39-43 amino acid, is the main constituent of amyloid plaques in the brains of Alzheimer’s disease patient. Theoretical approaches of protein folding also have been developed these years with the aid of experimental data. Conceptual energy landscape of protein folding, and misfolding would be more and more explored by molecular dynamics research on the configuration energy surface, a hyper surface with 3N dimensions where N is the number of atoms. With the reliable results in the structures of a polypeptide fragment, we can further calculate the experimentally available, structure-relative data such as NMR chemical shift, IR transitions, (vibrational) circular dichroism, etc. To interpret ate the IR result of our system which is an isotope-edited ssnmr sample, I would like to model the fibril structure from the similar crystal with antiparallel beta sheet structure. With the ab initio calculation on the modified system, we will systematically figure out the effect of intra-layer vibrational coupling on the spectra and so does the inter-layer coupling.

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