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学科主题: 物理化学
题名: Simulating the T-Jump-Triggered Unfolding Dynamics of trpzip2 Peptide and Its Time-Resolved IR and Two-Dimensional IR Signals Using the Markov State Model Approach
作者: Zhuang, Wei1;  Cui, Raymond Z.2;  Silva, Daniel-Adriano2;  Huang, Xuhui2
通讯作者: 庄巍 ;  黄旭辉
刊名: JOURNAL OF PHYSICAL CHEMISTRY B
发表日期: 2011-05-12
DOI: 10.1021/jp109592b
卷: 115, 期:18, 页:5415-5424
收录类别: SCI
文章类型: Article
部门归属: 11
项目归属: 1107
产权排名: 1,1
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Chemistry, Physical
摘要: Simulating the T-Jump-Triggered Unfolding Dynamics of trpzip2 Peptide and Its Time-Resolved IR and Two-Dimensional IR Signals Using the Markov State Model Approach
研究领域[WOS]: Chemistry
英文摘要: We proposed a computational protocol of simulating the T-jump peptide unfolding experiments and the related transient IR and two-dimensional IR (2DIR) spectra based on the Markov state model (MSM) and nonlinear exciton propagation (NEP) methods. MSMs partition the conformation space into a set of nonoverlapping metastable states, and we can calculate spectra signal for each of these states using the 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. We show that results from MSMs constructed from a large number of simulations have a much better agreement with the equilibrium experimental 2DIR spectra compared to that generated from straightforward MID simulations starting from the folded state. This indicates that a sufficient sampling of important relevant conformational states is critical for calculating the accurate spectroscopic observables. 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 not only provides a justification for our protocol, but also provides the physical insight of the underlying spectroscopic observables. The protocol we developed has the potential to be extended to simulate a wide range of fast triggering plus optical detection experiments for biomolecules.
关键词[WOS]: NONLINEAR-INFRARED-SPECTROSCOPY ;  PROTEIN-FOLDING PROBLEM ;  HYDROGEN-BOND DYNAMICS ;  FREE-ENERGY LANDSCAPE ;  AMIDE-I ;  VIBRATIONAL SPECTROSCOPY ;  2D IR ;  N-METHYLACETAMIDE ;  BETA-SHEET ;  MOLECULAR SIMULATION
语种: 英语
WOS记录号: WOS:000290127100039
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/115429
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.Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Liaoning, Peoples R China
2.Hong Kong Univ Sci & Technol, Dept Chem, Kowloon, Hong Kong, Peoples R China

Recommended Citation:
Zhuang, Wei,Cui, Raymond Z.,Silva, Daniel-Adriano,et al. Simulating the T-Jump-Triggered Unfolding Dynamics of trpzip2 Peptide and Its Time-Resolved IR and Two-Dimensional IR Signals Using the Markov State Model Approach[J]. JOURNAL OF PHYSICAL CHEMISTRY B,2011,115(18):5415-5424.
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