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DFT Calculation of Glycine with Methanols Clusters
Hao Zou,Yong-jun Hu*,Da Xing
Author NameAffiliationE-mail
Hao Zou MOE Key Laboratory of Laser Life Science & Institute of Laser Life Science, College of Biophotonics, South China Normal University, Guangzhou 510631, China  
Yong-jun Hu* MOE Key Laboratory of Laser Life Science & Institute of Laser Life Science, College of Biophotonics, South China Normal University, Guangzhou 510631, China yjhu@scnu.edu.cn 
Da Xing MOE Key Laboratory of Laser Life Science & Institute of Laser Life Science, College of Biophotonics, South China Normal University, Guangzhou 510631, China  
Abstract:
Density functional theory (DFT) calculations are reported for the structures of neutral and zwitterionic glycine-(CH3OH)n where n=1-6. Initial geometries of the clusters of neutral and zwitterionic glycine with 1-6 methanol molecules are fully optimized at B3LYP/6-31+G* level of theory. The lowest energy configurations are located and their hydrogen bond structures are analyzed. Theoretical prediction reveals that the methanols prefer to locate near the carboxylic acid group for the small clusters (n≤3) with the neutral form while the configurations with the methanols bridging the acid and the amino group are favorite in the zwitterionic form clusters. When the number of the methanol molecules in the clusters reaches five and six,the two forms tend to be isoenergetic.
Key words:  Microsolvation, Amino acid, Methanol, DFT, Hydrogen bond cluster
FundProject:
DFT Calculation of Glycine with Methanols Clusters
邹昊,胡勇军*,邢达
摘要:
应用DFT计算方法研究了中性和离子甘氨酸-甲醇氢键团簇Glycine-(CH3OH)n (n=1~6). 对中性和离子的甘氨酸与1~6个甲醇分子组成系列团簇的初始构型在B3LYP/6-13+G*水平下进行全优化,确定最低能量稳定构型,并对其氢键结构进行分析. 理论预测表明,当n≤3时,在最稳定的中性构型中,所有甲醇分子优先聚集在羧酸基团附近;而在离子构型中,甲醇分子可在氨基和羧酸基团之间形成键桥,且该构型为最稳定构型. 当团簇中的甲醇数量达到5和6时,两种最稳定构型(中性和离子)的能量趋向等同.
关键词:  微溶剂化,氨基酸,甲醇,DFT,氢键团簇
DOI:10.1088/1674-0068/22/06/577-586
分类号: