Dipeptide structure determination by vibrational circular dichroism combined with quantum chemistry calculations.

Dipeptide structure determination by vibrational circular dichroism combined with quantum chemistry calculations. Research Abstract Details 

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Dipeptide structure determination by vibrational circular dichroism combined with quantum chemistry calculations. Abstract Text:

Kyung-Koo Lee,Kwang-Im Oh,Hochan Lee,Cheonik Joo,Hogyu Han,Minhaeng Cho,Kyung-Koo Lee,Kwang-Im Oh,Hochan Lee,Cheonik Joo,Hogyu Han,Minhaeng Cho,

The solution structure and the local solvation environments of alanine dipeptide (AD, 1 a) and its isotopomer (AD*, 1 b, 13C on the acetyl end C==O) are studied by using infrared (IR) spectroscopy and vibrational circular dichroism (VCD). From the amide I IR spectra of AD* in various protic solvents, it is found that each of the two carbonyl groups is fully H-bonded to two water molecules. However, the number of alcohol molecules H-bonded to each C==O varies from one to two, and the local solvation environments are asymmetric around the two peptides of AD* in alcohol solutions. The amide I VCD spectra of AD and AD* in D2O are also measured, and a series of density functional theory (DFT, B3LYP/6-311++G**) calculations are performed to obtain the amide I normal-mode rotational strengths of AD and the intrinsic rotational strengths of its two peptide fragments. By combining the VCD-measurement and DFT-calculation results and employing a coupled oscillator theory, we show that the aqueous-solution structure of the dipeptide can be determined. We believe that the present method will be of use in building up a library of dipeptide solution structures in water.

Dipeptide structure determination by vibrational circular dichroism combined with quantum chemistry calculations. Publishing Authors By Initials

KK Lee,KI Oh,H Lee,C Joo,H Han,M Cho,KK Lee,KI Oh,H Lee,C Joo,H Han,M Cho,

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Dipeptide structure determination by vibrational circular dichroism combined with quantum chemistry calculations. Journal Published:

PUBLICATION TYPE: Research Support, Non-U.S. Gov

Journal: Chemphyschem : a European journal of chemical phys

VOLUME: 8

Page Numbers: 2218-26

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ISSN: 1439-4235

DAY: 22

MONTH: Oct

YEAR: 2007

Dipeptide structure determination by vibrational circular dichroism combined with quantum chemistry calculations. Information

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LANGUAGE: eng

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Grant and Affiliation Information for Dipeptide structure determination by vibrational circular dichroism combined with quantum chemistry calculations.

AFFILIATION: Department of Chemistry and Center for Multidimensional Spectroscopy, Korea University, Seoul 136-701, Korea.

Country: Germany

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MEDLINETA: Chemphyschem

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