Theoretical Vibrational Spectra of Reaction Intermediates in the Active Site of Guanosine Triphosphate Binding Proteins
Calculations of the structures and energies of intermediates of the enzymatic hydrolysis of guanosine triphosphate, performed by means of quantum mechanics and molecular mechanics (QM/MM), suggest a mechanism for chemical transformations of reaction particles in an active site that assumes an amide-...
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| Veröffentlicht in: | Russian Journal of Physical Chemistry A 2020-05, Vol.94 (5), p.914-918 |
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| container_title | Russian Journal of Physical Chemistry A |
| container_volume | 94 |
| creator | Grigorenko, B. L. Nemukhin, A. V. |
| description | Calculations of the structures and energies of intermediates of the enzymatic hydrolysis of guanosine triphosphate, performed by means of quantum mechanics and molecular mechanics (QM/MM), suggest a mechanism for chemical transformations of reaction particles in an active site that assumes an amide-imide tautomerism of the side chain of glutamine residue. Positions of vibrational bands and a corresponding band shift upon isotopic substitution
14
N →
15
N in the side chain of glutamine residue in the active site are predicted for experimental verification of the given mechanism via IR spectroscopy. |
| doi_str_mv | 10.1134/S0036024420050088 |
| format | Article |
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14
N →
15
N in the side chain of glutamine residue in the active site are predicted for experimental verification of the given mechanism via IR spectroscopy.</description><identifier>ISSN: 0036-0244</identifier><identifier>EISSN: 1531-863X</identifier><identifier>DOI: 10.1134/S0036024420050088</identifier><language>eng</language><publisher>Moscow: Pleiades Publishing</publisher><subject>Chains ; Chemistry ; Chemistry and Materials Science ; Glutamine ; Infrared spectroscopy ; Physical Chemistry ; Proceedings of the Conference “Physical Chemistry in Russia and Beyond: From Quantum Chemistry to Experiment” (Chernogolovka) ; Quantum mechanics ; Reaction intermediates ; Residues ; Spectrum analysis ; Substitution reactions ; Vibrational spectra</subject><ispartof>Russian Journal of Physical Chemistry A, 2020-05, Vol.94 (5), p.914-918</ispartof><rights>Pleiades Publishing, Ltd. 2020</rights><rights>Pleiades Publishing, Ltd. 2020.</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c316t-55305f955a6bafccec1173208f9277c7921f42acc5cba99edae9e2dfc9a054943</citedby><cites>FETCH-LOGICAL-c316t-55305f955a6bafccec1173208f9277c7921f42acc5cba99edae9e2dfc9a054943</cites></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><linktopdf>$$Uhttps://link.springer.com/content/pdf/10.1134/S0036024420050088$$EPDF$$P50$$Gspringer$$H</linktopdf><linktohtml>$$Uhttps://link.springer.com/10.1134/S0036024420050088$$EHTML$$P50$$Gspringer$$H</linktohtml><link.rule.ids>314,776,780,27903,27904,41467,42536,51297</link.rule.ids></links><search><creatorcontrib>Grigorenko, B. L.</creatorcontrib><creatorcontrib>Nemukhin, A. V.</creatorcontrib><title>Theoretical Vibrational Spectra of Reaction Intermediates in the Active Site of Guanosine Triphosphate Binding Proteins</title><title>Russian Journal of Physical Chemistry A</title><addtitle>Russ. J. Phys. Chem</addtitle><description>Calculations of the structures and energies of intermediates of the enzymatic hydrolysis of guanosine triphosphate, performed by means of quantum mechanics and molecular mechanics (QM/MM), suggest a mechanism for chemical transformations of reaction particles in an active site that assumes an amide-imide tautomerism of the side chain of glutamine residue. Positions of vibrational bands and a corresponding band shift upon isotopic substitution
14
N →
15
N in the side chain of glutamine residue in the active site are predicted for experimental verification of the given mechanism via IR spectroscopy.</description><subject>Chains</subject><subject>Chemistry</subject><subject>Chemistry and Materials Science</subject><subject>Glutamine</subject><subject>Infrared spectroscopy</subject><subject>Physical Chemistry</subject><subject>Proceedings of the Conference “Physical Chemistry in Russia and Beyond: From Quantum Chemistry to Experiment” (Chernogolovka)</subject><subject>Quantum mechanics</subject><subject>Reaction intermediates</subject><subject>Residues</subject><subject>Spectrum analysis</subject><subject>Substitution reactions</subject><subject>Vibrational spectra</subject><issn>0036-0244</issn><issn>1531-863X</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2020</creationdate><recordtype>article</recordtype><recordid>eNp1kE9LAzEQxYMoWKsfwFvA82r-7m6OtWgtFBRbxduSprPdlDZZk1Tx27tLBQ_iaYZ5v_dgHkKXlFxTysXNnBCeEyYEI0QSUpZHaEAlp1mZ87djNOjlrNdP0VmMG0KEEFQM0OeiAR8gWaO3-NUug07Wu26ft2BS0NjX-Bm06a946hKEHaysThCxdTg1gEed9gF4bhP08GSvnY_WAV4E2zY-tk1H41vrVtat8VPwCayL5-ik1tsIFz9ziF7u7xbjh2z2OJmOR7PMcJqnTEpOZK2k1PlS18aAobTgjJS1YkVhCsVoLZg2RpqlVgpWGhSwVW2UJlIowYfo6pDbBv--h5iqjd-H7sFYMa6UIlTksqPogTLBxxigrtpgdzp8VZRUfb_Vn347Dzt4Yse6NYTf5P9N37BHfik</recordid><startdate>20200501</startdate><enddate>20200501</enddate><creator>Grigorenko, B. L.</creator><creator>Nemukhin, A. V.</creator><general>Pleiades Publishing</general><general>Springer Nature B.V</general><scope>AAYXX</scope><scope>CITATION</scope></search><sort><creationdate>20200501</creationdate><title>Theoretical Vibrational Spectra of Reaction Intermediates in the Active Site of Guanosine Triphosphate Binding Proteins</title><author>Grigorenko, B. L. ; Nemukhin, A. V.</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c316t-55305f955a6bafccec1173208f9277c7921f42acc5cba99edae9e2dfc9a054943</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2020</creationdate><topic>Chains</topic><topic>Chemistry</topic><topic>Chemistry and Materials Science</topic><topic>Glutamine</topic><topic>Infrared spectroscopy</topic><topic>Physical Chemistry</topic><topic>Proceedings of the Conference “Physical Chemistry in Russia and Beyond: From Quantum Chemistry to Experiment” (Chernogolovka)</topic><topic>Quantum mechanics</topic><topic>Reaction intermediates</topic><topic>Residues</topic><topic>Spectrum analysis</topic><topic>Substitution reactions</topic><topic>Vibrational spectra</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Grigorenko, B. L.</creatorcontrib><creatorcontrib>Nemukhin, A. V.</creatorcontrib><collection>CrossRef</collection><jtitle>Russian Journal of Physical Chemistry A</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Grigorenko, B. L.</au><au>Nemukhin, A. V.</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Theoretical Vibrational Spectra of Reaction Intermediates in the Active Site of Guanosine Triphosphate Binding Proteins</atitle><jtitle>Russian Journal of Physical Chemistry A</jtitle><stitle>Russ. J. Phys. Chem</stitle><date>2020-05-01</date><risdate>2020</risdate><volume>94</volume><issue>5</issue><spage>914</spage><epage>918</epage><pages>914-918</pages><issn>0036-0244</issn><eissn>1531-863X</eissn><abstract>Calculations of the structures and energies of intermediates of the enzymatic hydrolysis of guanosine triphosphate, performed by means of quantum mechanics and molecular mechanics (QM/MM), suggest a mechanism for chemical transformations of reaction particles in an active site that assumes an amide-imide tautomerism of the side chain of glutamine residue. Positions of vibrational bands and a corresponding band shift upon isotopic substitution
14
N →
15
N in the side chain of glutamine residue in the active site are predicted for experimental verification of the given mechanism via IR spectroscopy.</abstract><cop>Moscow</cop><pub>Pleiades Publishing</pub><doi>10.1134/S0036024420050088</doi><tpages>5</tpages></addata></record> |
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| ispartof | Russian Journal of Physical Chemistry A, 2020-05, Vol.94 (5), p.914-918 |
| issn | 0036-0244 1531-863X |
| language | eng |
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| source | Springer Online Journals Complete |
| subjects | Chains Chemistry Chemistry and Materials Science Glutamine Infrared spectroscopy Physical Chemistry Proceedings of the Conference “Physical Chemistry in Russia and Beyond: From Quantum Chemistry to Experiment” (Chernogolovka) Quantum mechanics Reaction intermediates Residues Spectrum analysis Substitution reactions Vibrational spectra |
| title | Theoretical Vibrational Spectra of Reaction Intermediates in the Active Site of Guanosine Triphosphate Binding Proteins |
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