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Tyrosine-glycine revisited: resolving the discrepancy between theory and experiment

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Tyrosine-glycine revisited : resolving the discrepancy between theory and experiment. / Holroyd, Leo Frederick; van Mourik, Tanja.

In: Chemical Physics Letters, Vol. 621, 04.02.2015, p. 124-129.

Research output: Contribution to journalArticlepeer-review

Harvard

Holroyd, LF & van Mourik, T 2015, 'Tyrosine-glycine revisited: resolving the discrepancy between theory and experiment', Chemical Physics Letters, vol. 621, pp. 124-129. https://doi.org/10.1016/j.cplett.2014.12.055

APA

Holroyd, L. F., & van Mourik, T. (2015). Tyrosine-glycine revisited: resolving the discrepancy between theory and experiment. Chemical Physics Letters, 621, 124-129. https://doi.org/10.1016/j.cplett.2014.12.055

Vancouver

Holroyd LF, van Mourik T. Tyrosine-glycine revisited: resolving the discrepancy between theory and experiment. Chemical Physics Letters. 2015 Feb 4;621:124-129. https://doi.org/10.1016/j.cplett.2014.12.055

Author

Holroyd, Leo Frederick ; van Mourik, Tanja. / Tyrosine-glycine revisited : resolving the discrepancy between theory and experiment. In: Chemical Physics Letters. 2015 ; Vol. 621. pp. 124-129.

Bibtex - Download

@article{54d3d399ef32458284328080bb389979,
title = "Tyrosine-glycine revisited: resolving the discrepancy between theory and experiment",
abstract = "Energies of 20 conformers of the Tyr-Gly dipeptide were computed using DSD-PBEP86-D3BJ/aug-cc-VTZ, with geometries from M06-2X/6-31+G* and B97-D/6-31+G*. At 0 K, these energies support the earlier finding from MP2/6-31+G*//B3LYP/6-31+G*, that the most stable conformer is folded and H-bonded. However, when free-energy corrections at 400 K are added, non-H-bonded conformers are the most stable. This supports an earlier spectroscopic study in which H-bonded conformers were absent. Of the four most stable conformers at 400 K, two were not matched with spectra in the experimental study, but we argue that all four can in fact be plausibly assigned to the experimental spectra. ",
author = "Holroyd, {Leo Frederick} and {van Mourik}, Tanja",
note = "LFH acknowledges the Engineering and Physical Sciences Research Council for studentship support through the Doctoral Training Account scheme. ",
year = "2015",
month = feb,
day = "4",
doi = "10.1016/j.cplett.2014.12.055",
language = "English",
volume = "621",
pages = "124--129",
journal = "Chemical Physics Letters",
issn = "0009-2614",
publisher = "Elsevier Science BV",

}

RIS (suitable for import to EndNote) - Download

TY - JOUR

T1 - Tyrosine-glycine revisited

T2 - resolving the discrepancy between theory and experiment

AU - Holroyd, Leo Frederick

AU - van Mourik, Tanja

N1 - LFH acknowledges the Engineering and Physical Sciences Research Council for studentship support through the Doctoral Training Account scheme.

PY - 2015/2/4

Y1 - 2015/2/4

N2 - Energies of 20 conformers of the Tyr-Gly dipeptide were computed using DSD-PBEP86-D3BJ/aug-cc-VTZ, with geometries from M06-2X/6-31+G* and B97-D/6-31+G*. At 0 K, these energies support the earlier finding from MP2/6-31+G*//B3LYP/6-31+G*, that the most stable conformer is folded and H-bonded. However, when free-energy corrections at 400 K are added, non-H-bonded conformers are the most stable. This supports an earlier spectroscopic study in which H-bonded conformers were absent. Of the four most stable conformers at 400 K, two were not matched with spectra in the experimental study, but we argue that all four can in fact be plausibly assigned to the experimental spectra.

AB - Energies of 20 conformers of the Tyr-Gly dipeptide were computed using DSD-PBEP86-D3BJ/aug-cc-VTZ, with geometries from M06-2X/6-31+G* and B97-D/6-31+G*. At 0 K, these energies support the earlier finding from MP2/6-31+G*//B3LYP/6-31+G*, that the most stable conformer is folded and H-bonded. However, when free-energy corrections at 400 K are added, non-H-bonded conformers are the most stable. This supports an earlier spectroscopic study in which H-bonded conformers were absent. Of the four most stable conformers at 400 K, two were not matched with spectra in the experimental study, but we argue that all four can in fact be plausibly assigned to the experimental spectra.

UR - http://www.sciencedirect.com/science/article/pii/S0009261414010859

U2 - 10.1016/j.cplett.2014.12.055

DO - 10.1016/j.cplett.2014.12.055

M3 - Article

VL - 621

SP - 124

EP - 129

JO - Chemical Physics Letters

JF - Chemical Physics Letters

SN - 0009-2614

ER -

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