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	Molecular dynamics simulations of conformation and chain length dependent terahertz spectra of alanine polypeptides
	Zhang, Mingkun; Wei, Dongshan; Tang, Mingjie; Shi, Changcheng; Cui, Hong-liang; Du, Chunlei
	2016-03-23
摘要	Terahertz absorption spectra of alanine polypeptides in water were simulated with classical molecular dynamics at 310K. Vibrational modes and oscillator strengths were calculated based on a quasi-harmonic approximation. Absorption spectra of Ala(n) (n=5, 15, 30) with different chain lengths and Ala(15) in coiled and helical conformations were studied in 10-40cm(-1) bandwidth. Simulation results indicated both the chain length and the conformation have significant influences on THz spectra of alanine polypeptides. With the increase of chain length, the average THz absorption intensity increases. Compared with the helical Ala(15) polypeptide, the THz spectra of coiled one shows stronger absorption peaks. These results were explained from different numbers of hydrogen bonds formed between polypeptides and the surrounding water molecules.
关键词	terahertz spectra molecular dynamics alanine polypeptides chain length conformation hydrogen bond
DOI	10.1080/08927022.2015.1059429
发表期刊	MOLECULAR SIMULATION
ISSN	0892-7022
卷号	42期号:5页码:398-404
通讯作者	Wei, DS (reprint author), Chinese Acad Sci, Chongqing Inst Green & Intelligent Technol, Chongqing Key Lab Multiscale Mfg Technol, Chongqing 400714, Peoples R China.
收录类别	SCI
WOS记录号	WOS:000363669100005
语种	英语