Conformers of Zwitterionic Glycine in Aqueous Phase

Bulletin of the Korean Chemical Society

Manik Kumer Ghosh¹  Tae Hoon Choi²  Cheol Ho Choi³ 

[1] Department of Chemical and Environmental Sciences Materials & Surface Science Institute, University of Limerick Limerick Ireland;Department of Chemistry University of Pittsburgh Pittsburgh Pennsylvania 15260 USA;Department of Chemistry and GreenNano Materials Research Center, College of Natural Sciences Kyungpook National University Daegu 702701 South Korea

关键词: Zwitterionic glycine;    QM/mm‐;    md;    Conformational analysis;   

DOI  :  10.1002/bkcs.11372

学科分类：化学（综合）

来源: Korean Chemical Society

【 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 zwitterion, 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.

【 授权许可】

Unknown