Vibrational Analysis of Amino Acids and Short Peptides in Hydrated Media. I. L-glycine and L-leucine
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- 作者：Najoua Derbel ; Belé ; n Herná ; ndez ; Fernando Pflü ; ger ; Jean Liquier ; Fré ; dé ; ric Geinguenaud ; Nejmeddine Jaï ; dane ; Zohra Ben Lakhdar ; Mahmoud Ghomi
- 刊名：Journal of Physical Chemistry B
- 出版年：2007
- 出版时间：February 15, 2007
- 年：2007
- 卷：111
- 期：6
- 页码：1470 - 1477
- 全文大小：159K
- 年卷期：v.111,no.6(February 15, 2007)
- ISSN：1520-5207
文摘
Raman scattering and Fourier-transform infrared (FT-IR) attenuated transmission reflectance (ATR) spectraof two 
-amino acids (-AAs), i.e., glycine and leucine, were measured in H2O and D2O (at neutral pH andpD). This series of observed vibrational data gave us the opportunity to analyze vibrational features of bothAAs in hydrated media by density functional theory (DFT) calculations at the B3LYP/6-31++G* level.Harmonic vibrational modes calculated after geometry optimization on the clusters containing each AA and12 surrounding water molecules, which represent primary models for hydration scheme of amino acids, allowedus to assign the main observed peaks.
-amino acids (-AAs), i.e., glycine and leucine, were measured in H2O and D2O (at neutral pH andpD). This series of observed vibrational data gave us the opportunity to analyze vibrational features of bothAAs in hydrated media by density functional theory (DFT) calculations at the B3LYP/6-31++G* level.Harmonic vibrational modes calculated after geometry optimization on the clusters containing each AA and12 surrounding water molecules, which represent primary models for hydration scheme of amino acids, allowedus to assign the main observed peaks.