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

Тип документаJournal Article
Дата публикации2016-09-05
Название журналаSpectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy
ИздательElsevier
КвартильQ2
ISSN13861425
  • Spectroscopy
  • Analytical Chemistry
  • Atomic and Molecular Physics, and Optics
  • Instrumentation
Краткое описание
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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1. Khrenova M.G., Grigorenko B.L., Nemukhin A.V. 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. Т. 166. С. 68–72.
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TY - JOUR

DO - 10.1016/j.saa.2016.04.056

UR - http://dx.doi.org/10.1016/j.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 L.

AU - Nemukhin, Alexander V.

PY - 2016

DA - 2016/09

PB - Elsevier BV

SP - 68-72

VL - 166

SN - 1386-1425

ER -

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@article{2016,

doi = {10.1016/j.saa.2016.04.056},

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

year = 2016,

month = {sep},

publisher = {Elsevier {BV}},

volume = {166},

pages = {68--72},

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

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

}

MLA
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Khrenova, Maria G., Bella L. Grigorenko, and Alexander V. Nemukhin. “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 166 (2016): 68–72. Crossref. Web.