Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy, volume 166, pages 68-72

Theoretical vibrational spectroscopy of intermediates and the reaction mechanism of the guanosine triphosphate hydrolysis by the protein complex Ras-GAP

Khrenova Maria G. ¹

Grigorenko Bella ^{2, 3, 4, 5}

Nemukhin Alexander ^{2, 3, 4, 5}

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Chemistry Department, M.V. Lomonosov Moscow State University, 1/3 Leninskie Gory, Moscow, 119991, Russia |

Chemistry department

M.V. lomonosov Moscow State University |

⁴

1-3 Leninskie Gory Moscow 119991 Russia |

⁵

N.M. Emanuel Institute of Biochemical Physics, Russian Academy of Sciences, 4 Kosygin Street, Moscow 119334, Russia |

Publication type: Journal Article

Publication date: 2016-09-01

Elsevier

Journal: Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy

Quartile SCImago

Quartile WOS

Impact factor: 4.4

ISSN: 13861425

DOI: 10.1016/j.saa.2016.04.056

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Spectroscopy

Analytical Chemistry

Atomic and Molecular Physics, and Optics

Instrumentation

Abstract

The structures and vibrational spectra of the reacting species upon guanosine triphosphate (GTP) hydrolysis to guanosine diphosphate and inorganic phosphate (Pi) trapped inside the protein complex Ras-GAP were analyzed following the results of QM/MM simulations. The frequencies of the phosphate vibrations referring to the reactants and to Pi were compared to those observed in the experimental FTIR studies. A good correlation between the theoretical and experimental vibrational data provides a strong support to the reaction mechanism of GTP hydrolysis by the Ras-GAP enzyme system revealed by the recent QM/MM modeling. Evolution of the vibrational bands associated with the inorganic phosphate Pi during the elementary stages of GTP hydrolysis is predicted.

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Citations by journals

	1
Russian Journal of Physical Chemistry A	Russian Journal of Physical Chemistry A, 1, 12.5% Russian Journal of Physical Chemistry A 1 publication, 12.5%
Organic and Biomolecular Chemistry	Organic and Biomolecular Chemistry, 1, 12.5% Organic and Biomolecular Chemistry 1 publication, 12.5%
Physical Chemistry Chemical Physics	Physical Chemistry Chemical Physics, 1, 12.5% Physical Chemistry Chemical Physics 1 publication, 12.5%
Biophysical Journal	Biophysical Journal, 1, 12.5% Biophysical Journal 1 publication, 12.5%
Proteins: Structure, Function and Genetics	Proteins: Structure, Function and Genetics, 1, 12.5% Proteins: Structure, Function and Genetics 1 publication, 12.5%
Journal of Computational Chemistry	Journal of Computational Chemistry, 1, 12.5% Journal of Computational Chemistry 1 publication, 12.5%
Journal of Physical Chemistry B	Journal of Physical Chemistry B, 1, 12.5% Journal of Physical Chemistry B 1 publication, 12.5%
MedComm	MedComm, 1, 12.5% MedComm 1 publication, 12.5%
	1

Citations by publishers

	1 2 3
Wiley	Wiley, 3, 37.5% Wiley 3 publications, 37.5%
Royal Society of Chemistry (RSC)	Royal Society of Chemistry (RSC), 2, 25% Royal Society of Chemistry (RSC) 2 publications, 25%
Pleiades Publishing	Pleiades Publishing, 1, 12.5% Pleiades Publishing 1 publication, 12.5%
Biophysical Society	Biophysical Society, 1, 12.5% Biophysical Society 1 publication, 12.5%
American Chemical Society (ACS)	American Chemical Society (ACS), 1, 12.5% American Chemical Society (ACS) 1 publication, 12.5%
	1 2 3

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Khrenova M. G. et al. Theoretical vibrational spectroscopy of intermediates and the reaction mechanism of the guanosine triphosphate hydrolysis by the protein complex Ras-GAP // Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy. 2016. Vol. 166. pp. 68-72.

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Khrenova M. G., Grigorenko B., Nemukhin A. Theoretical vibrational spectroscopy of intermediates and the reaction mechanism of the guanosine triphosphate hydrolysis by the protein complex Ras-GAP // Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy. 2016. Vol. 166. pp. 68-72.

RIS |

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RIS Copy

TY - JOUR

DO - 10.1016/j.saa.2016.04.056

UR - https://doi.org/10.1016%2Fj.saa.2016.04.056

TI - Theoretical vibrational spectroscopy of intermediates and the reaction mechanism of the guanosine triphosphate hydrolysis by the protein complex Ras-GAP

T2 - Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy

AU - Khrenova, Maria G.

AU - Grigorenko, Bella

AU - Nemukhin, Alexander

PY - 2016

DA - 2016/09/01 00:00:00

PB - Elsevier

SP - 68-72

VL - 166

SN - 1386-1425

ER -

BibTex

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@article{2016_Khrenova,

author = {Maria G. Khrenova and Bella Grigorenko and Alexander Nemukhin},

title = {Theoretical vibrational spectroscopy of intermediates and the reaction mechanism of the guanosine triphosphate hydrolysis by the protein complex Ras-GAP},

journal = {Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy},

year = {2016},

volume = {166},

publisher = {Elsevier},

month = {sep},

url = {https://doi.org/10.1016%2Fj.saa.2016.04.056},

pages = {68--72},

doi = {10.1016/j.saa.2016.04.056}

}

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Publisher

Elsevier

Journal

Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy

Quartile SCImago

Quartile WOS

Impact factor

4.4

ISSN

13861425 (Print)

Labs

Laboratory of Quantum Chemistry and Molecular Modeling

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