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本文引用的文献

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All-atom empirical potential for molecular modeling and dynamics studies of proteins.蛋白质分子建模和动力学研究的全原子经验势。
J Phys Chem B. 1998 Apr 30;102(18):3586-616. doi: 10.1021/jp973084f.
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Circular dichroism and conformational dynamics of cephams and their carba and oxa analogues.头孢菌素及其碳头孢和氧头孢类似物的圆二色性和构象动力学
Chemistry. 2007;13(23):6732-44. doi: 10.1002/chem.200700127.
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Direct UV Raman monitoring of 3(10)-helix and pi-bulge premelting during alpha-helix unfolding.在α-螺旋解折叠过程中对3(10)-螺旋和π-凸起预熔解进行直接紫外拉曼监测。
J Am Chem Soc. 2006 Oct 25;128(42):13789-95. doi: 10.1021/ja062269+.
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Charge-transfer transitions in protein circular dichroism calculations.蛋白质圆二色性计算中的电荷转移跃迁。
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Modeling the amide I bands of small peptides.模拟小肽的酰胺I带。
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6
Electrostatic DFT map for the complete vibrational amide band of NMA.NMA完整振动酰胺带的静电密度泛函理论（DFT）图谱。
J Phys Chem A. 2005 Nov 3;109(43):9747-59. doi: 10.1021/jp052324l.
7
First-principles calculations of protein circular dichroism in the far-ultraviolet and beyond.蛋白质在远紫外及更短波长区域圆二色性的第一性原理计算
Chirality. 2006 May 15;18(5):340-7. doi: 10.1002/chir.20264.
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Simulation protocols for coherent femtosecond vibrational spectra of peptides.肽的飞秒相干振动光谱模拟协议。
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9
A transferable electrostatic map for solvation effects on amide I vibrations and its application to linear and two-dimensional spectroscopy.一种用于酰胺I振动溶剂化效应的可转移静电势图及其在一维和二维光谱学中的应用。
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nπ*和ππ*蛋白质主链跃迁的二维电子相关光谱：一项模拟研究。

Two Dimensional Electronic Correlation Spectroscopy of the npi* and pipi* Protein Backbone Transitions: A Simulation Study.

作者信息

Li Zhenyu, Abramavicius Darius, Zhuang Wei, Mukamel Shaul

机构信息

Department of Chemistry, University of California, Irvine, CA 92697 USA.

出版信息

Chem Phys. 2007 Nov 15;341(1-3):29-36. doi: 10.1016/j.chemphys.2007.03.029.

DOI:10.1016/j.chemphys.2007.03.029
PMID:19011677
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC2564823/
Abstract

The two dimensional (2D) photon echo spectrum of the amide ultraviolet (UV) bands of proteins are simulated. Two effective exciton Hamiltonian parameter sets developed by Woody and Hirst, which predict similar CD spectra, may be distinguished by their very different 2DUV spectra. These differences are enhanced in specific configurations of pulse polarizations which provide chirality-induced signals.

摘要

模拟了蛋白质酰胺紫外（UV）波段的二维（2D）光子回波光谱。伍迪和赫斯特开发的两组有效的激子哈密顿参数集，虽然预测出相似的圆二色（CD）光谱，但可以通过它们非常不同的二维紫外光谱来区分。在提供手性诱导信号的特定脉冲偏振配置中，这些差异会增强。