Theoretical Investigations of the Chiral Transition of alpha-Amino Acid Confined in Various Sized Armchair Boron Nitride Nanotubes

doi:10.1021/acs.jpca.7b00079

	Theoretical Investigations of the Chiral Transition of alpha-Amino Acid Confined in Various Sized Armchair Boron Nitride Nanotubes
	Wang, Zuocheng 1,2; Liu, Yan Fang 3,4; Yan, Honyan 2,5; Tong, Hua 1,2; Mei, Zemin 2,6
	2017-03-02
发表期刊	JOURNAL OF PHYSICAL CHEMISTRY A
卷号	121 期号:8 页码:1834-1841
摘要	We computationally study the chiral transition process of the alpha-Ala molecule under confined different sizes of armchair SWBNNTs to explore the confinement effect. We find that the influence of a confinement environment (in armchair SWBNNTs) on the alpha-Ala molecule would lead to different reaction pathways. Meanwhile, the preferred reaction pathway is also different in various sizes of armchair SWBNNTs, and their energy barriers for the rate limiting step decrease rapidly with the decreasing of the diameters of the nanotubes. It is obvious that significant decrease of the chiral transition energy barrier occurs compared with the isolated a -Ala molecule chirality conversion mechanism, by similar to 15.6 kcal mol(-1), highlighting the improvement in the activity the enantiomers of alpha -Ala molecule. We concluded that the confinement environment has a significant impact at the nanoscale on the enantiomer transformation process of the chiral molecule.
文章类型	Article
WOS标题词	Science & Technology ; Physical Sciences
DOI	10.1021/acs.jpca.7b00079
关键词[WOS]	MOLECULAR-DYNAMICS SIMULATIONS ; L-ALANINE ; WATER-MOLECULES ; PLATYPUS VENOM ; AB-INITIO ; ENANTIOMERS ; THALIDOMIDE ; PEPTIDE ; PROTEIN ; ONIOM
收录类别	SCI
语种	英语
WOS研究方向	Chemistry ; Physics
项目资助者	Jilin Province Science and Technology Development Project in China(20130101131JC) ; National Science Foundation of China(21607164) ; Doctoral Foundation of Shandong Province(BS2015SW012)
WOS类目	Chemistry, Physical ; Physics, Atomic, Molecular & Chemical
WOS记录号	WOS:000395615600032
引用统计
文献类型	期刊论文
条目标识符	http://ir.qibebt.ac.cn/handle/337004/9346
专题	先进材料理论与模拟团队（过去）
作者单位	1.Baicheng Normal Univ, Dept Phys, Baicheng 137000, Peoples R China 2.Baicheng Normal Univ, Inst Theoret & Computat Res, Baicheng 137000, Peoples R China 3.Chinese Acad Sci, Qingdao Inst Bioenergy & Bioproc Technol, Key Lab Biobased Mat, Qingdao 266101, Shandong, Peoples R China 4.Chinese Acad Sci, Qingdao Inst Bioenergy & Bioproc Technol, Qingdao Key Lab Solar Energy Utilizat & Energy St, Qingdao 266101, Shandong, Peoples R China 5.Baicheng Normal Univ, Dept Comp Sci, Baicheng 137000, Peoples R China 6.Baicheng Normal Univ, Dept Chem, Baicheng 137000, Peoples R China
推荐引用方式 GB/T 7714	Wang, Zuocheng,Liu, Yan Fang,Yan, Honyan,et al. Theoretical Investigations of the Chiral Transition of alpha-Amino Acid Confined in Various Sized Armchair Boron Nitride Nanotubes[J]. JOURNAL OF PHYSICAL CHEMISTRY A,2017,121(8):1834-1841.
APA	Wang, Zuocheng,Liu, Yan Fang,Yan, Honyan,Tong, Hua,&Mei, Zemin.(2017).Theoretical Investigations of the Chiral Transition of alpha-Amino Acid Confined in Various Sized Armchair Boron Nitride Nanotubes.JOURNAL OF PHYSICAL CHEMISTRY A,121(8),1834-1841.
MLA	Wang, Zuocheng,et al."Theoretical Investigations of the Chiral Transition of alpha-Amino Acid Confined in Various Sized Armchair Boron Nitride Nanotubes".JOURNAL OF PHYSICAL CHEMISTRY A 121.8(2017):1834-1841.