Conformers of Zwitterionic Glycine in Aqueous Phase

被引：1

作者：

Ghosh, Manik Kumer ^{[1
]}

Choi, Tae Hoon ^{[2
]}

Choi, Cheol Ho ^{[3
,4
]}

机构：

[1] Univ Limerick, Mat & Surface Sci Inst, Dept Chem & Environm Sci, Limerick, Ireland

[2] Univ Pittsburgh, Dept Chem, Pittsburgh, PA 15260 USA

[3] Kyungpook Natl Univ, Coll Nat Sci, Dept Chem, Daegu 702701, South Korea

[4] Kyungpook Natl Univ, Coll Nat Sci, Green Nano Mat Res Ctr, Daegu 702701, South Korea

来源：

BULLETIN OF THE KOREAN CHEMICAL SOCIETY | 2018年 / 39卷 / 02期

关键词：

Zwitterionic glycine; QM/mm-md; Conformational analysis; INTRAMOLECULAR PROTON-TRANSFER; FRAGMENT POTENTIAL METHOD; MILLIMETER WAVE SPECTRUM; DYNAMICS QM/EFP-MD; MOLECULAR-DYNAMICS; GASEOUS GLYCINE; AB-INITIO; FREE-ENERGY; ELECTRONIC-STRUCTURE; VIBRATIONAL ANALYSIS;

D O I：

10.1002/bkcs.11372

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Zwitterionic glycine was investigated for its major conformers and their isomerizations in aqueous phase by QM/MM-MD. The rotameric barrier of zwitterionic glycine along C-C bond is approximately 2 kcal/mol higher than that of non-ionized one. It can be attributed to the strong electrostatic effects of zwitter-ion, which attracts water solvents more tightly. Unlike the previous quantum mechanical calculations, our QM/MM-MD found that only the gauche conformer as stable minima along the C-N bond rotation. Overall, the preferred conformers in real solution are different from those found with limited clusters, necessitating the use of QM/MM-MD.

引用

页码：227 / 230

页数：4

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