Theoretical Investigations of the Chiral Transition of alpha-Amino Acid Confined in Various Sized Armchair Boron Nitride Nanotubes
文献类型：期刊论文
| 作者 | Wang, Zuocheng1,2; Liu, Yan Fang3,4; Yan, Honyan2,5; Tong, Hua1,2; Mei, Zemin2,6 |
| 刊名 | JOURNAL OF PHYSICAL CHEMISTRY A
 |
| 出版日期 | 2017-03-02 |
| 卷号 | 121期号:8页码:1834-1841 |
| 英文摘要 | 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. |
| WOS标题词 | Science & Technology ; Physical Sciences |
| 类目[WOS] | Chemistry, Physical ; Physics, Atomic, Molecular & Chemical |
| 研究领域[WOS] | Chemistry ; Physics |
| 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记录号 | WOS:000395615600032 |
| 源URL | [http://ir.qibebt.ac.cn/handle/337004/9346]  |
| 专题 | 青岛生物能源与过程研究所_先进材料理论与模拟团队 |
| 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. |
入库方式： OAI收割
来源：青岛生物能源与过程研究所
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