Dual-recognitions of Crown Tetraalanylpeptide with Ions-A Theoretical Study
Crown peptide is a kind of special conformation of the homodetic cyclopeptide,in the structure of which there is regular array about the main chain containing imido groups; the channels or apertures can form more easily in order to recognize certain ion or molecular,and the function of intending dual-recognition and the ability for transporting as ionophores can be achieved.Under the method of density functional theory,the geometry structures,values energy and population analysis of the combo of crown tetraalanylpeptide (C4-Alα) with ions (X(m)) are calculated,based on the foundation of former studies.When C4-Alα combines with ions,it was found that the coronary structure change little whetber C4-Alα or C4-A(i)α-X(m),and the electrons transfer between C4-Ala andXn at the mean time.There are coordinate bond between Xn+ and the nitrogen from-NH-,hydrogen bond Xn-and the nitrogen from-NH-,and they become weaker when the radii of ions turns larger.The values of the single point bonding energy decrease gradually as a shape of saddle,but cations and ions locate in opposite directions of the center of coronary structure when reach minimum,respectively.
DFT Crowntetraalanylpeptide Interaction
SONG Hongtao WEI Hongyuan
Institute of Nuclcar Physics and Chemistry, China Academy of Engineering Physics, Mianyang, 621900, China
国际会议
南京
英文
771-775
2012-05-13（万方平台首次上网日期，不代表论文的发表时间）