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原子电性作用矢量用于氨基酸化学位移计算
引用本文:梅虎,周鹏,覃仁辉,周原,梁桂兆,曾晖,田菲菲,李志良.原子电性作用矢量用于氨基酸化学位移计算[J].波谱学杂志,2005,22(2):163-172.
作者姓名:梅虎  周鹏  覃仁辉  周原  梁桂兆  曾晖  田菲菲  李志良
作者单位:1.重庆大学 生物医学工程教育部与重庆市重点实验室; 2.重庆大学 化学化工学院;  3.重庆大学 生物工程学院,重庆 400044
基金项目:教育部霍英东教育基金,教育部春晖计划项目,重庆大学校科研和教改项目
摘    要:提出了用于表征分子内部化学微环境的结构描述子:原子电性作用矢量(AEIV),并将其应用于20个天然氨基酸103个13C 原子核磁共振化学位移CS建模:δ =-190.514+7.352×ν1+63.998×ν2+49.252×ν3+39.678×ν4,取得优良效果. 模型值、留一法(LOO)和留分法(LMO)交互校验的复相关系数分别为RMM=0.966 0,RLOO=0.957 7和RLMO=0.957 7.

关 键 词:13C  NMR    定量结构波谱关系    原子电性作用矢量    氨基酸    化学微环境  
文章编号:1000-4556(2005)02-0163-10
收稿时间:2004-11-29
修稿时间:2004年11月29日

Calculation of 13C Chemical Shifts of Amino Acids Using Atomic Electronegativity Interaction Vector
Mei hu,ZHOU Peng,QIN Ren-hui,ZHOU Yuan,LIANG Gui-zhao,ZENG Hui,TIAN Fei-fei,LI Zhi-liang.Calculation of 13C Chemical Shifts of Amino Acids Using Atomic Electronegativity Interaction Vector[J].Chinese Journal of Magnetic Resonance,2005,22(2):163-172.
Authors:Mei hu  ZHOU Peng  QIN Ren-hui  ZHOU Yuan  LIANG Gui-zhao  ZENG Hui  TIAN Fei-fei  LI Zhi-liang
Institution:1.Key Laboratory of Biomedical Engineering of Ministry of Education and Chongqing City, Chongqing 400044, China; ; 2.College of Chemistry and Chemical Engineering, Chongqing University, Chongqing 400044, China; ; 3.College of Bioengineering, Chongqing University, Chongqing 400044, China
Abstract:A novel method based on atomic electronegativity interaction vector (AEIV) was developed to describe chemical environment and atomic state in amino acids, and to predict {}+{13}C chemical shifts. One hundred and three {}+{13}C chemical shifts for twenty natural amino acids were calculated by the method. The precision of calculation is cross-validated using the chemical shifts calculated by established methods, including molecular modeling, the leave-one-out (LOO) method and the leave-molecule-out (LMO) method. The correlation coefficients (R) obtained are R-{MM}=0.966, R-{LOO}=0.958 and R-{LOO}={0.950,} respectively. The model developed was also applied to predict fifteen {}+{13}C NMR chemical shifts for two newly discovered natural amino acids.
Keywords:13C NMR
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