DICP OpenIR
学科主题物理化学
Toward Investigating Protein Folding Using the Combination of Computer Simulation and Spectroscopy
Zhuang W(庄巍)
会议名称International Symposium on Theoretical and Computational Chemistry –2010:High Performance Computing Simulations
会议日期2010-12-05
2010-12-05
会议地点中国
其他题名利用计算机模拟与光谱相结合来观测蛋白质折叠
页码20/2
部门归属十一室
主办者中国科学院超级计算中心; 哈尔滨理工大学
英文摘要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.
语种中文
文献类型会议论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/114358
专题中国科学院大连化学物理研究所
通讯作者Zhuang W(庄巍)
推荐引用方式
GB/T 7714
Zhuang W. Toward Investigating Protein Folding Using the Combination of Computer Simulation and Spectroscopy[C],2010:20/2.
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