Theoretical vibrational spectroscopy of intermediates and the reaction mechanism of the guanosine triphosphate hydrolysis by the protein complex Ras-GAP
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- 作者：Maria G. Khrenovaa ; Bella L. Grigorenkoa ; b ; Alexander V. Nemukhina ; b ; anem@lcc.chem.msu.ru" class="auth_mail" title="E-mail the corresponding author ; anemukhin@yahoo.com" class="auth_mail" title="E-mail the corresponding author
- 关键词：GTP hydrolysis ; Reaction intermediates ; Vibrational spectra ; QM/MM calculations
- 刊名：Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy
- 出版年：2016
- 出版时间：5 September 2016
- 年：2016
- 卷：166
- 期：Complete
- 页码：68-72
- 全文大小：866 K
文摘
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Reacting species upon GTP hydrolysis by the Ras-GAP protein system were analyzed.
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Vibrational spectra of intermediates were characterized in QM/MM calculations.
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Computed and observed FTIR vibrational bands of intermediates were compared.