Simulation of Two-Dimensional Sum-Frequency Generation Response Functions: Application to Amide I in Proteins

被引：15

作者：

Liang, Chungwen ^{[1
]}

Jansen, Thomas L. C. ^{[2
]}

机构：

[1] Univ Basel, Biozentrum, CH-4056 Basel, Switzerland

[2] Univ Groningen, Zernike Inst Adv Mat, NL-9747 AG Groningen, Netherlands

来源：

JOURNAL OF PHYSICAL CHEMISTRY B | 2013年 / 117卷 / 23期

关键词：

VIBRATIONAL SPECTROSCOPY; 2D IR; INFRARED-SPECTROSCOPY; N-METHYLACETAMIDE; HYDROGEN-BOND; SECONDARY STRUCTURES; GATING MECHANISM; WATER; DYNAMICS; PEPTIDES;

D O I：

10.1021/jp403111j

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

We present the implementation of an approach to simulate the two-dimensional sum frequency generation response functions of systems with numerous coupled chromophores using a quantum-classical simulation scheme that was previously applied successfully to simulate two-dimensional infrared spectra. We apply the simulation to the amide I band of a mechanosensitive channel protein. By examining the signal generated from different segments of the protein, we find that the overall signal is impossible to interpret without the aid of simulations due to the interference of the response generated on different segments of the protein. We do not find significant cross-peaks in the spectra, even when the waiting time is increased. The spectra are thus not sensitive to coupling between different structural elements. Despite this, we conclude that two-dimensional sum frequency generation spectroscopy will be a powerful tool to investigate membrane bound proteins.

引用

收藏

页码：6937 / 6945

页数：9

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