甘氨酸色氨酸寡肽链的红外光谱的密度泛函研究

李鑫; 羊梦诗; 叶志鹏; 陈亮; 徐灿; 储修祥

doi:10.7498/aps.62.156103

摘要

运用密度泛函理论, 在6-31 G(d) 基组水平上对甘氨酸色氨酸交替组成的六种寡肽链结构进行几何优化, 并进行了结合能和振动光谱地分析. 结果表明, 寡肽的生长利于结构的稳定性. 随着肽链的生长, 单一基团的振动存在蓝移或奇偶震荡现象; 同类官能团的耦合振动存在红移现象; 而肽链端部基团的振动频率基本不变. 这些丰富的频移现象和尺寸效应、耦合效应、诱导效应、奇偶效应等因素共同竞争有关. 该结果对应用红外光谱对寡肽链的残基数及长度地测量等工作有指导意义.

关键词:

Abstract

By using the density functional theory, six structures of oligopeptides chain configuration, consisting of glycine and tryptophan alternatively, are optimized at the B3LYP/6-31 G(d) level. The average binding energy and IR spectrum are calculated. Results show that the stability of oligopeptides grows monotonously with the peptide chain growth. The vibration infrared spectrum analysis show that with the growth of oligopeptides peptide chain, the vibration frequency of one functional group shows blue shift or even-odd shift; while coupling vibration of the same functional group shows red shift, and steady frequencies at the end of chain appear on the infrared spectrum, that is to say, coupling effect, parity effect and size effect exist when, glycine tryptophan oligopeptides, consisting of glycine and tryptophan alternatively, change with peptide chain. The result is significant in measuring the length and number of residue of peptide chain.

Keywords:

作者及机构信息

1.
浙江农林大学工程学院, 临安 311300;

2.
浙江农林大学理学院, 临安 311300;

3.
兰州大学磁学与磁性材料教育部重点实验室, 兰州 730000

基金项目: 国家杰出青年科学基金 (批准号: 50925103)和2013年浙江省大学生科技创新活动计划 (新苗人才计划) 项目资助的课题.

Authors and contacts

1.
School of Engineering, Zhejiang A&F University, Linan 311300, China;

2.
School of Science, Zhejiang A&F University, Linan 311300, China;

3.
Key Lab for Magnetism and Magnetic Materials, Ministry of Education, Lanzhou University, Lanzhou 730000, China

Funds: Project supported by the National Science Fund for Distinguished Young Scholars of China (Grant No. 50925103), and the Science and Technology Innovation Plan of University Students (Xinmiao Personnel Plan) Item, Zhejiang province, China.

参考文献

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施引文献

[1]	Toroz D, Van Mourik T 2006 Mol. Phys. 104 559
[2]	Bakker J, Plutzer C, Hunig I, Haber T, Compagnon I, von Helden G, Meijer G, leinermanns K 2005 Chem. Phys. Chem. 6 120
[3]	Abo-Riziq A G, Bushnell J E, Crews B, Callahan M P, Grace L, De Vries M S 2005 Int. J. Quantum Chem. 105 437
[4]	Hayakawa S, Hashimoto M, Matsubara H, Turecek F 2007 J. Am. Chem. Soc. 129 7936
[5]	Kapota C, Ohanessian G 2005 Phys. Chem. Chem. Phys. 7 3744
[6]	Santosh K, Amareshwar K R, Singh V B, Rai S B 2005 Spectrochim Acta A 61 2741
[7]	Medhat I, Abdel A M, Osama O, Mohamed A E, May E 2011 Spectrochim Acta A 81 724
[8]	Malgorzata B, Julien B, Ivan C, Pawel P, Vincenzo B 2012 J. Mol. Struct. 1009 74
[9]	Perczel A, MeAllister M A, Csaszar P, Csizmadia I G 1994 Can. J. Chem. 72 2050
[10]	Perezel A, Endredi G, MeAllister M A, Farkas O, Csaszar P, Ladik J, Csizmadia I G 1994 J. Mol. Struct. 331 5
[11]	Xu C, Cao J, Gao C Y 2006 Acta Phys. Sin. 55 4221 (in Chinese) [徐灿, 曹娟, 高晨阳 2006 55 4221]
[12]	Cao J, Xu C, Zhu L F, Gao C Y 2007 Spectrosc. Spect. Anal. 27 1715 (in Chinese) [曹娟, 徐灿, 朱莉芳,高晨阳 2007 光谱学与光谱分析 27 1715]
[13]	Zhou G R, Teng X Y, Wang Y, Geng H R, Hur B Y 2012 Acta Phys. Sin. 61 066101 (in Chinese) [周国荣, 藤新营, 王艳, 耿浩然, 徐甫宁 2012 61 066101]
[14]	Pan R Q, Xu Z J, Zhu Z Y 2007 Chin. Phys. Lett. 24 1321
[15]	Yao J N, Fu H B 2002 Physics 2 31 (in Chinese) [姚建年, 付红兵 2002 物理 2 31]
[16]	Wei J, Chen Y J, Xu Z 2012 Acta Phys. Sin. 61 057502 (in Chinese)[魏杰, 陈彦均, 徐卓 2012 61 057502]
[17]	Li C, Hou Q Y, Zhang Z D, Zhang B 2012 Acta Phys. Sin. 61 077102 (in Chinese) [李聪, 侯清玉, 张振铎, 张冰 2012 61 077102]
[18]	Yu W B, Liang L, Lin Z J, Ling S L, Haranczyk M, Gutowski M 2009 J. Comput. Chem. 30 589
[19]	Yu W, Wu Z, Chen H, Liu X, MacKerell A D, Lin Z 2012 J. Phys. Chem. B 116 2269
[20]	Yu W B, Xu X, Li H B, Pang R, Fang K, Lin Z J 2009 J. Comput. Chem. 30 2105
[21]	Wada K, Nakashita M, Bundo M 1998 Chem. Lett. 1 765
[22]	Becke A D 1988 Phys. Rev. A 38 3098
[23]	Frisch M J, Trucks G W, Schlegel H B 2004 Gaussian 09, Revision C. 01, Wallingford CT: Gaussian, Inc.
[24]	Xu C, Cao J, Zhu L F, Gao C Y 2006 Acta Phys. Chim. Sin. 22 451 (in Chinese) [徐灿, 曹娟, 朱莉芳, 高晨阳 2006 物理化学学报 22 451]
[25]	Chen L, Xu C, Zhang X F, Cheng C, Zhou T, Zhu L F 2009 Int. J. Quantum Chem. 109 349
[26]	Mario T R, Maria Leonor T S D, Rui F 1998 Vib. Spectrosc. 16 35
[27]	China Normal University 2011 analytical chemistry (Beijing: High Education Press) p91-96 (in Chinese) [华中师范大学等编 2011 分析化学第四版 (下册) (北京: 高等教育出版社) 第91–96页]
[28]	Yu W, Lin Z, Huang Z 2006 Chem. Phys. Chem. 7 828

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