Applications of Chirality-Induced 2DIR Spectroscopy on the investigations of Amyloid Fibrial Structures and Its Early Aggregation
文献类型：会议论文
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| 作者 | Zhuang W(庄巍) |
| 出版日期 | 2010-08-05 |
| 会议名称 | 2nd international conference on vibrational optical activity (voa) and bio-medical applications of raman spectroscopy |
| 会议日期 | 2010-08-05 |
| 会议地点 | 美国 |
| 页码 | //2 |
| 其他题名 | 应用手性诱导2dir光谱技术对淀粉纤维结构及其早期聚集的调查研究 |
| 通讯作者 | 庄巍 |
| 中文摘要 | protein folding is an important problem that is attracting scientists from a wide range of disciplines. one of the major challenges comes from the gap between the experimental and the theoretical studies. we proposed a computational protocol of simulating the t-jump peptide unfolding experiments and the related transient ir and 2dir spectra based on the markov state model (msm) and nonlinear exciton propagation (nep) methods. msms partition the conformation space into a set of non-overlapping metastable states, and we can calculate spectra signal for each of these states using nep method. thus the overall spectroscopic observable for a given system is simply the sum of spectra of different metastable states weighted by their populations. simulated spectra based on msm have a much better agreement with the equilibrium experimental 2dir spectra compared to md simulations starting from the folded state. msms are also capable of simulating the unfolding relaxation dynamics upon the temperature jump. the agreement of the simulation using msms and nep with the experiment provides a justification for our protocol as well as a physical insight underlying the spectroscopic observables. |
| 会议主办者 | university of albany, usa |
| 学科主题 | 物理化学 |
| 语种 | 中文 |
| 源URL | [http://159.226.238.44/handle/321008/114516]  |
| 专题 | 大连化学物理研究所_中国科学院大连化学物理研究所 |
| 推荐引用方式 GB/T 7714 | Zhuang W. Applications of Chirality-Induced 2DIR Spectroscopy on the investigations of Amyloid Fibrial Structures and Its Early Aggregation, 应用手性诱导2DIR光谱技术对淀粉纤维结构及其早期聚集的调查研究[C]. 见:2nd international conference on vibrational optical activity (voa) and bio-medical applications of raman spectroscopy. 美国. 2010-08-05. |
入库方式： OAI收割
来源：大连化学物理研究所
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