DFT research on the IR spectrum of glycine tryptophan oligopeptides chain

Li Xin; Yang Meng-Shi; Ye Zhi-Peng; Chen Liang; Xu Can; Chu Xiu-Xiang

doi:10.7498/aps.62.156103

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:

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.

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Cited By

[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 物理学报 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 物理学报 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 物理学报 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 物理学报 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

Catalog

Vol. 62, Issue 15 - 2013-08-05

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