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题名: Simulating the Peptide Folding Kinetic Related Spectra Based on the Markov State Model
作者: Song, Jian1, 2;  Zhuang, Wei2;  Han, KL;  Zhang, X;  Yang, MJ
关键词: Protein folding/unfolding ;  Markov state model ;  Folding intermediates ;  Two dimensional infrared spectroscopy ;  Fluorescence spectroscopy
刊名: PROTEIN CONFORMATIONAL DYNAMICS
发表日期: 2014
DOI: 10.1007/978-3-319-02970-2_9
卷: 805, 页:199-220
收录类别: BSCI ;  SCI
文章类型: Article
WOS标题词: Science & Technology ;  Life Sciences & Biomedicine
类目[WOS]: Biology ;  Medicine, Research & Experimental
研究领域[WOS]: Life Sciences & Biomedicine - Other Topics ;  Research & Experimental Medicine
英文摘要: Optical spectroscopic tools are used to monitor protein folding/unfolding dynamics after a fast triggering such as the laser induced temperature jump. These techniques provide new opportunities for comparison between theory and simulations and atom-level understanding protein folding mechanism. However, the direct comparison still face two main challenges: a gap between folding relevant timescales (microseconds or above) and length of molecular dynamics simulations (typically tens to hundreds of nanoseconds), and difficulty in directly calculating spectroscopic observables from simulation configurations. Markov State Model (MSM) approach is one of the most powerful means which can increase simulations timescale up to microsecond or even millisecond. We address progress on modeling infrared and fluorescence spectroscopic signals of temperature jump induced unfolding dynamics for a few small proteins. The harmoniousness between experiment and theoretical can both improve our understanding of protein folding mechanisms and provide direct validation of those theoretical models.
关键词[WOS]: MOLECULAR-DYNAMICS SIMULATIONS ;  CIRCULAR-DICHROISM SPECTRA ;  X-RAY-SCATTERING ;  VIBRATIONAL SPECTROSCOPY ;  SECONDARY STRUCTURE ;  PROTEINS ;  INTERMEDIATE ;  AGGREGATION ;  ABSORPTION ;  CONFORMATION
语种: 英语
WOS记录号: WOS:000350417100010
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/145781
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

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作者单位: 1.HeNan Normal Univ, Dept Phys, Xinxiang 453003, Peoples R China
2.Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China

Recommended Citation:
Song, Jian,Zhuang, Wei,Han, KL,et al. Simulating the Peptide Folding Kinetic Related Spectra Based on the Markov State Model[J]. PROTEIN CONFORMATIONAL DYNAMICS,2014,805:199-220.
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