Conformers of Zwitterionic Glycine in Aqueous Phase

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...

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Bibliographic Details
Published inBulletin of the Korean Chemical Society Vol. 39; no. 2; pp. 227 - 230
Main Authors Ghosh, Manik Kumer, Choi, Tae Hoon, Choi, Cheol Ho
Format Journal Article
LanguageEnglish
Published Weinheim Wiley‐VCH Verlag GmbH & Co. KGaA 01.02.2018
대한화학회
Subjects
Conformational analysis
QM/mm‐md
Zwitterionic glycine
화학
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ISSN1229-5949
0253-2964
1229-5949
DOI10.1002/bkcs.11372

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Summary: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.
Bibliography:http://onlinelibrary.wiley.com/doi/10.1002/bkcs.11372/abstract
ISSN:1229-5949
0253-2964
1229-5949
DOI:10.1002/bkcs.11372