title: Theoretical Investigations of the Chiral Transition of α-Amino Acid Confined in Various Sized Armchair Boron-Nitride Nanotubes.
abstract: We computationally study the chiral transition process of the α-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 α-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 α-Ala molecule chirality conversion mechanism, by ∼15.6 kcal mol-1, highlighting the improvement in the activity the enantiomers of α-Ala molecule. We concluded that the confinement environment has a significant impact at the nanoscale on the enantiomer transformation process of the chiral molecule.
authors.affiliation: The Department of Physics, Baicheng Normal University , Baicheng 137000, P.R. China.|The Institute of Theoretical and Computational Research, Baicheng Normal University , Baicheng 137000, P.R. China.
authors.forename: Zuocheng
authors.initials: Z
authors.lastname: Wang
authors.affiliation: The Key Laboratory of Biobased Materials, Qingdao Institute of Bioenergy and Bioprocess Technology, Chinese Academy of Sciences , Qingdao, Shandong 266101, P.R. China.|The Qingdao Key Lab of Solar Energy Utilization and Energy Storage Technology, Qingdao Institute of Bioenergy and Bioprocess Technology, Chinese Academy of Sciences , Qingdao, 266101, Shandong, P.R. China.
authors.forename: Yan Fang
authors.initials: YF
authors.lastname: Liu
authors.affiliation: The Institute of Theoretical and Computational Research, Baicheng Normal University , Baicheng 137000, P.R. China.|Department of Computer Science, Baicheng Normal University , Baicheng 137000, P.R. China.
authors.forename: Honyan
authors.initials: H
authors.lastname: Yan
authors.affiliation: The Department of Physics, Baicheng Normal University , Baicheng 137000, P.R. China.|The Institute of Theoretical and Computational Research, Baicheng Normal University , Baicheng 137000, P.R. China.
authors.forename: Hua
authors.initials: H
authors.lastname: Tong
authors.affiliation: The Institute of Theoretical and Computational Research, Baicheng Normal University , Baicheng 137000, P.R. China.|Department of Chemistry, Baicheng Normal University , Baicheng 137000, P.R. China.
authors.forename: Zemin
authors.initials: Z
authors.lastname: Mei