Performance of the M06-L density functional for a folded Tyr–Gly conformer
Publication type: Journal Article
Publication date: 2010-01-01
scimago Q2
wos Q2
SJR: 0.546
CiteScore: 5.9
Impact factor: 3.1
ISSN: 00092614, 18734448
Physical and Theoretical Chemistry
General Physics and Astronomy
Abstract
The M06-L density functional has been assessed for its ability to predict the correct structure of a Tyr–Gly conformer for which MP2/6-31+G(d) predicts a folded ‘closed book’ conformer, whereas a more open conformation is predicted by B3LYP/6-31+G(d). Potential energy profiles were determined by computing the energy for geometries optimised at various fixed values of a distance that controls the degree of foldedness of the structure. The M06-L/6-31G(d) and M06-L/6-31+G(d) methods yield excellent agreement with the reference df-LCCSD(T0)/aug-cc-pVTZ profile. Thus, M06-L manifests itself as a very promising method to investigate the potential energy surface of small peptides containing aromatic residues.
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Cao J., van Mourik T. Performance of the M06-L density functional for a folded Tyr–Gly conformer // Chemical Physics Letters. 2010. Vol. 485. No. 1-3. pp. 40-44.
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Cao J., van Mourik T. Performance of the M06-L density functional for a folded Tyr–Gly conformer // Chemical Physics Letters. 2010. Vol. 485. No. 1-3. pp. 40-44.
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TY - JOUR
DO - 10.1016/j.cplett.2009.12.029
UR - https://doi.org/10.1016/j.cplett.2009.12.029
TI - Performance of the M06-L density functional for a folded Tyr–Gly conformer
T2 - Chemical Physics Letters
AU - Cao, Jie
AU - van Mourik, Tanja
PY - 2010
DA - 2010/01/01
PB - Elsevier
SP - 40-44
IS - 1-3
VL - 485
SN - 0009-2614
SN - 1873-4448
ER -
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BibTex (up to 50 authors)
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@article{2010_Cao,
author = {Jie Cao and Tanja van Mourik},
title = {Performance of the M06-L density functional for a folded Tyr–Gly conformer},
journal = {Chemical Physics Letters},
year = {2010},
volume = {485},
publisher = {Elsevier},
month = {jan},
url = {https://doi.org/10.1016/j.cplett.2009.12.029},
number = {1-3},
pages = {40--44},
doi = {10.1016/j.cplett.2009.12.029}
}
Cite this
MLA
Copy
Cao, Jie, and Tanja van Mourik. “Performance of the M06-L density functional for a folded Tyr–Gly conformer.” Chemical Physics Letters, vol. 485, no. 1-3, Jan. 2010, pp. 40-44. https://doi.org/10.1016/j.cplett.2009.12.029.