Comparative characteristics of a tryptophan molecule in the gas phase and water

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Comparative characteristics of a tryptophan molecule in the gas phase and water. / Krauklis, I. V.; Tulub, A. V.; Shtyrov, A. A.

In: Journal of Structural Chemistry, Vol. 58, No. 7, 01.12.2017, p. 1263-1269.

Research output: Contribution to journal › Article › peer-review

BibTeX

@article{5993ef5922634d0a8c73699f55eaa4f0,

title = "Comparative characteristics of a tryptophan molecule in the gas phase and water",

abstract = "The L and D isomers of the tryptophan (Trp) molecule and the (Trp)+ cation in the gas phase and water are calculated at the DFT level to reveal the effect of water considered in the dielectric continuum approximation on the electronic characteristics of the molecule. The distribution of effective atomic charges and bond lengths enables the prediction of the most probable parts of the chemical bond cleavage during the fragmentation of the molecule under the ionizing particle flux. These data are supplemented with a calculation of fragmentation energies. Zwitterionic structures characterized by the appearance of considerable dipole moments and a change in their orientation with respect to the ground state are distinguished among the possible isomeric forms in water.",

keywords = "DFT method, L and D isomers, tryptophan, water effect, zwitterionic structures",

author = "Krauklis, {I. V.} and Tulub, {A. V.} and Shtyrov, {A. A.}",

note = "Krauklis, I.V., Tulub, A.V. & Shtyrov, A.A. Comparative characteristics of a tryptophan molecule in the gas phase and water. J Struct Chem 58, 1263–1269 (2017). https://doi.org/10.1134/S0022476617070010",

year = "2017",

month = dec,

day = "1",

doi = "10.1134/S0022476617070010",

language = "English",

volume = "58",

pages = "1263--1269",

journal = "Journal of Structural Chemistry",

issn = "0022-4766",

publisher = "Springer Nature",

number = "7",

}

RIS

TY - JOUR

T1 - Comparative characteristics of a tryptophan molecule in the gas phase and water

AU - Krauklis, I. V.

AU - Tulub, A. V.

AU - Shtyrov, A. A.

N1 - Krauklis, I.V., Tulub, A.V. & Shtyrov, A.A. Comparative characteristics of a tryptophan molecule in the gas phase and water. J Struct Chem 58, 1263–1269 (2017). https://doi.org/10.1134/S0022476617070010

PY - 2017/12/1

Y1 - 2017/12/1

N2 - The L and D isomers of the tryptophan (Trp) molecule and the (Trp)+ cation in the gas phase and water are calculated at the DFT level to reveal the effect of water considered in the dielectric continuum approximation on the electronic characteristics of the molecule. The distribution of effective atomic charges and bond lengths enables the prediction of the most probable parts of the chemical bond cleavage during the fragmentation of the molecule under the ionizing particle flux. These data are supplemented with a calculation of fragmentation energies. Zwitterionic structures characterized by the appearance of considerable dipole moments and a change in their orientation with respect to the ground state are distinguished among the possible isomeric forms in water.

AB - The L and D isomers of the tryptophan (Trp) molecule and the (Trp)+ cation in the gas phase and water are calculated at the DFT level to reveal the effect of water considered in the dielectric continuum approximation on the electronic characteristics of the molecule. The distribution of effective atomic charges and bond lengths enables the prediction of the most probable parts of the chemical bond cleavage during the fragmentation of the molecule under the ionizing particle flux. These data are supplemented with a calculation of fragmentation energies. Zwitterionic structures characterized by the appearance of considerable dipole moments and a change in their orientation with respect to the ground state are distinguished among the possible isomeric forms in water.

KW - DFT method

KW - L and D isomers

KW - tryptophan

KW - water effect

KW - zwitterionic structures

UR - http://www.scopus.com/inward/record.url?scp=85039867268&partnerID=8YFLogxK

UR - https://elibrary.ru/item.asp?id=35485378

U2 - 10.1134/S0022476617070010

DO - 10.1134/S0022476617070010

M3 - Article

AN - SCOPUS:85039867268

VL - 58

SP - 1263

EP - 1269

JO - Journal of Structural Chemistry

JF - Journal of Structural Chemistry

SN - 0022-4766

IS - 7

ER -

ID: 46373161