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A computational study of TyrGly hydration

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A computational study of TyrGly hydration. / Hameed, Rabia; van Mourik, Tanja.

In: Computational and Theoretical Chemistry, Vol. In press, 113011, 25.08.2020.

Research output: Contribution to journalArticlepeer-review

Harvard

Hameed, R & van Mourik, T 2020, 'A computational study of TyrGly hydration', Computational and Theoretical Chemistry, vol. In press, 113011. https://doi.org/10.1016/j.comptc.2020.113011

APA

Hameed, R., & van Mourik, T. (2020). A computational study of TyrGly hydration. Computational and Theoretical Chemistry, In press, [113011]. https://doi.org/10.1016/j.comptc.2020.113011

Vancouver

Hameed R, van Mourik T. A computational study of TyrGly hydration. Computational and Theoretical Chemistry. 2020 Aug 25;In press. 113011. https://doi.org/10.1016/j.comptc.2020.113011

Author

Hameed, Rabia ; van Mourik, Tanja. / A computational study of TyrGly hydration. In: Computational and Theoretical Chemistry. 2020 ; Vol. In press.

Bibtex - Download

@article{0ccd16d3175b47d4b1219979ad8eb140,
title = "A computational study of TyrGly hydration",
abstract = "Twenty-two conformers of the neutral tyrosine-glycine (TyrGly) dipeptide have been studied at the mPW2PLYP-D2/def2-TZVP level in the gas phase, in implicit solvent and with one explicit water molecule. Implicit solvation brings the conformers closer in energy, whereas explicit monosolvation significantly extends the range of stability of the complexes. Thus, interaction with a single water molecule preferentially stabilises some conformers over others. The most stable conformer in the gas phase remains the most stable in implicit solvation and explicit monosolvation, though the third most stable conformer in the gas phase is nearly iso-energetic in implicit solvation. The two most stable monohydrated complexes are based on the folded most stable conformer in the gas phase and only differ slightly in the orientation of the water molecule. The water molecule increases the foldedness of these structures by bridging the carboxylic acid group and phenyl OH.",
keywords = "Tyrosine-glycine, Monohydration, Implicit solvation, Dipeptide, Density functional theory, Double hybrid functional",
author = "Rabia Hameed and {van Mourik}, Tanja",
year = "2020",
month = aug,
day = "25",
doi = "10.1016/j.comptc.2020.113011",
language = "English",
volume = "In press",
journal = "Computational and Theoretical Chemistry",
issn = "2210-271X",
publisher = "Elsevier",

}

RIS (suitable for import to EndNote) - Download

TY - JOUR

T1 - A computational study of TyrGly hydration

AU - Hameed, Rabia

AU - van Mourik, Tanja

PY - 2020/8/25

Y1 - 2020/8/25

N2 - Twenty-two conformers of the neutral tyrosine-glycine (TyrGly) dipeptide have been studied at the mPW2PLYP-D2/def2-TZVP level in the gas phase, in implicit solvent and with one explicit water molecule. Implicit solvation brings the conformers closer in energy, whereas explicit monosolvation significantly extends the range of stability of the complexes. Thus, interaction with a single water molecule preferentially stabilises some conformers over others. The most stable conformer in the gas phase remains the most stable in implicit solvation and explicit monosolvation, though the third most stable conformer in the gas phase is nearly iso-energetic in implicit solvation. The two most stable monohydrated complexes are based on the folded most stable conformer in the gas phase and only differ slightly in the orientation of the water molecule. The water molecule increases the foldedness of these structures by bridging the carboxylic acid group and phenyl OH.

AB - Twenty-two conformers of the neutral tyrosine-glycine (TyrGly) dipeptide have been studied at the mPW2PLYP-D2/def2-TZVP level in the gas phase, in implicit solvent and with one explicit water molecule. Implicit solvation brings the conformers closer in energy, whereas explicit monosolvation significantly extends the range of stability of the complexes. Thus, interaction with a single water molecule preferentially stabilises some conformers over others. The most stable conformer in the gas phase remains the most stable in implicit solvation and explicit monosolvation, though the third most stable conformer in the gas phase is nearly iso-energetic in implicit solvation. The two most stable monohydrated complexes are based on the folded most stable conformer in the gas phase and only differ slightly in the orientation of the water molecule. The water molecule increases the foldedness of these structures by bridging the carboxylic acid group and phenyl OH.

KW - Tyrosine-glycine

KW - Monohydration

KW - Implicit solvation

KW - Dipeptide

KW - Density functional theory

KW - Double hybrid functional

U2 - 10.1016/j.comptc.2020.113011

DO - 10.1016/j.comptc.2020.113011

M3 - Article

VL - In press

JO - Computational and Theoretical Chemistry

JF - Computational and Theoretical Chemistry

SN - 2210-271X

M1 - 113011

ER -

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