Conformers of Zwitterionic Glycine in Aqueous Phase. (8th January 2018)
- Record Type:
- Journal Article
- Title:
- Conformers of Zwitterionic Glycine in Aqueous Phase. (8th January 2018)
- Main Title:
- Conformers of Zwitterionic Glycine in Aqueous Phase
- Authors:
- Ghosh, Manik Kumer
Choi, Tae Hoon
Choi, Cheol Ho - Abstract:
- Abstract : 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. Abstract :
- Is Part Of:
- Bulletin of the Korean Chemical Society. Volume 39:Number 2(2018)
- Journal:
- Bulletin of the Korean Chemical Society
- Issue:
- Volume 39:Number 2(2018)
- Issue Display:
- Volume 39, Issue 2 (2018)
- Year:
- 2018
- Volume:
- 39
- Issue:
- 2
- Issue Sort Value:
- 2018-0039-0002-0000
- Page Start:
- 227
- Page End:
- 230
- Publication Date:
- 2018-01-08
- Subjects:
- Zwitterionic glycine -- QM/mm‐md -- Conformational analysis
Chemistry -- Periodicals
540.5 - Journal URLs:
- http://onlinelibrary.wiley.com/journal/10.1002/(ISSN)1229-5949 ↗
- DOI:
- 10.1002/bkcs.11372 ↗
- Languages:
- English
- ISSNs:
- 0253-2964
- Deposit Type:
- Legaldeposit
- View Content:
- Available online (eLD content is only available in our Reading Rooms) ↗
- Physical Locations:
- British Library HMNTS - ELD Digital store
- Ingest File:
- 5850.xml