Semiempirical molecular orbital study of glycine solvation and of binding calcium carbonate on glycine polypeptides

被引：0
|
作者：
Chrissanthopoulos, A. [1 ,2 ]
Dalas, E. [1 ]
机构：
[1] Univ Patras, Dept Chem, GR-26504 Patras, Greece
[2] Univ Patras, Dept Mat Sci, GR-26504 Patras, Greece
来源：
JOURNAL OF COMPUTATIONAL METHODS IN SCIENCES AND ENGINEERING | 2007年 / 7卷 / 01期
关键词：
Semiempirical calculations; MOPAC/PM5; COSMO; calcium carbonate; glycine; crystallization; solvation;
D O I：
暂无
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
Semiempirical molecular orbital calculations have been performed for the amino acid glycine and glycine polypeptide - calcium carbonate systems. We identified the amino acid active sites, which bind to the calcium carbonate species and observed the influence of the solvation effect on the structure stabilization and on the nucleation process.
引用
收藏
页码：75 / 84
页数：10
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