2004
DOI: 10.1002/bip.10548
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Temperature and pressure effects on conformational equilibria of alanine dipeptide in aqueous solution

Abstract: We investigated the temperature and pressure effects on conformational equilibria of N-acetyl-L-alanine-N'-methylamide (AAlaMA) in aqueous solution by Raman spectroscopy. Scattering intensities in the skeletal stretching mode of AAlaMA in aqueous solution were decomposed into some component bands by the spectra analysis. Our results indicate that each component band for AAlaMA adopts not only the P(II) and alpha(R) conformations but also the C(7eq) conformation. From temperature and pressure dependencies of th… Show more

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Cited by 50 publications
(62 citation statements)
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“…The only other results, as far as we know, for resolved vibrational bands of backbone conformers have been reported for Raman skeletal vibrations in the region 810-950 cm −1 (13,19). Results for the Ala dipeptide from two laboratories are in good agreement with each other, both in regard to band frequencies and relative populations.…”
Section: Estimation Of Errors and Comparison With Literature Resultssupporting
confidence: 64%
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“…The only other results, as far as we know, for resolved vibrational bands of backbone conformers have been reported for Raman skeletal vibrations in the region 810-950 cm −1 (13,19). Results for the Ala dipeptide from two laboratories are in good agreement with each other, both in regard to band frequencies and relative populations.…”
Section: Estimation Of Errors and Comparison With Literature Resultssupporting
confidence: 64%
“…The minor α R band is well resolved from the major P II band, but the minor β-band overlaps the P II band and is resolved only by curve fitting. The relative populations are α R , 0.18 (13), 0.17 (19); P II , 0.76 (13), 0.79 (19); β, 0.06 (13), 0.06 (19); the values from ref. 19 were obtained from their published spectra.…”
Section: Estimation Of Errors and Comparison With Literature Resultsmentioning
confidence: 99%
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“…Partial molar enthalpy and partial molar volume are important quantities in solution chemistry, which describes the change of the ratio of each state population due to temperature and pressure changes. The differences ΔH and ΔV of the C 5 state and ΔH of the α R state are consistent in the multibaricmultithermal MD and the Raman spectroscopy experimental data [35]. The value of ΔV of the α R state, however, is smaller than that of the Raman spectroscopy.…”
Section: Alanine Dipeptidesupporting
confidence: 79%