Skip to content

Research at St Andrews

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

Research output: Contribution to journalArticlepeer-review

Author(s)

Leo Frederick Holroyd, Tanja van Mourik

School/Research organisations

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.
Close

Details

Original languageEnglish
Pages (from-to)124-129
JournalChemical Physics Letters
Volume621
Early online date3 Jan 2015
DOIs
Publication statusPublished - 4 Feb 2015

Discover related content
Find related publications, people, projects and more using interactive charts.

View graph of relations

Related by author

  1. A quinone based single-molecule switch as building block for molecular electronics

    Früchtl, H. A. & van Mourik, T., 21 Jan 2021, In: Physical Chemistry Chemical Physics. 23, 3, p. 1811-1814

    Research output: Contribution to journalArticlepeer-review

  2. Halogen-bonded guanine base pairs, quartets and ribbons

    Thornton, N. J. & van Mourik, T., 8 Sep 2020, In: International Journal of Molecular Sciences. 21, 18, 15 p., 6571.

    Research output: Contribution to journalArticlepeer-review

  3. A computational study of TyrGly hydration

    Hameed, R. & van Mourik, T., 25 Aug 2020, In: Computational and Theoretical Chemistry. In press, 113011.

    Research output: Contribution to journalArticlepeer-review

  4. Simulation of electrochemical properties of naturally occurring quinones

    Birkedal Kristensen, S., van Mourik, T., Brunn Pedersen, T., Laurids Sørensen, J. & Muff, J., 11 Aug 2020, In: Scientific Reports. 10, 13571.

    Research output: Contribution to journalArticlepeer-review

  5. Next generation QTAIM for scoring molecular wires in E-fields for molecular electronic devices

    Azizi, A., Momen, R., Fruchtl, H., van Mourik, T., Kirk, S. R. & Jenkins, S., 27 Dec 2019, In: Journal of Computational Chemistry. Early View

    Research output: Contribution to journalArticlepeer-review

Related by journal

  1. Next generation QTAIM for the design of quinone-based switches

    Tian, T., Xu, T., van Mourik, T., Früchtl, H., Kirk, S. R. & Jenkins, S., May 2019, In: Chemical Physics Letters. 722, p. 110-118 9 p.

    Research output: Contribution to journalArticlepeer-review

  2. Consequences of theory level choice evaluated with new tools from QTAIM and the stress tensor for a dipeptide conformer

    Li, J., Xu, T., Ping, Y., van Mourik, T., Früchtl, H., Kirk, S. R. & Jenkins, S., 16 Mar 2018, In: Chemical Physics Letters. 696, p. 42-47 6 p.

    Research output: Contribution to journalArticlepeer-review

  3. Stacking with the unnatural DNA base 6-ethynylpyridone

    Gibson, D. J. & van Mourik, T., 16 Jan 2017, In: Chemical Physics Letters. 668, p. 7-13 7 p.

    Research output: Contribution to journalArticlepeer-review

  4. A QTAIM exploration of the competition between hydrogen and halogen bonding in halogenated 1-methyluracil: water systems

    Huan, G., Xu, T., Momen, R., Wang, L., Ping, Y., Kirk, S. R., Jenkins, S. & van Mourik, T., 1 Oct 2016, In: Chemical Physics Letters. 662, p. 67-72 6 p.

    Research output: Contribution to journalArticlepeer-review

ID: 161508649

Top