Multiple-Steering QM−MM Calculation of the Free Energy Profile in Chorismate Mutase
A novel technique for computing free energy profiles in enzymatic reactions using the multiple steering molecular dynamics approach in the context of an efficient QM−MM density functional scheme is presented. The conversion reaction of chorismate to prephenate catalyzed by the Bacillus subtilis enzy...
Gespeichert in:
| Veröffentlicht in: | Journal of the American Chemical Society 2005-05, Vol.127 (19), p.6940-6941 |
|---|---|
| Hauptverfasser: | , , , |
| Format: | Artikel |
| Sprache: | eng |
| Schlagworte: | |
| Online-Zugang: | Volltext |
| Tags: |
Tag hinzufügen
Keine Tags, Fügen Sie den ersten Tag hinzu!
|
| container_end_page | 6941 |
|---|---|
| container_issue | 19 |
| container_start_page | 6940 |
| container_title | Journal of the American Chemical Society |
| container_volume | 127 |
| creator | Crespo, Alejandro Martí, Marcelo A Estrin, Darío A Roitberg, Adrian E |
| description | A novel technique for computing free energy profiles in enzymatic reactions using the multiple steering molecular dynamics approach in the context of an efficient QM−MM density functional scheme is presented. The conversion reaction of chorismate to prephenate catalyzed by the Bacillus subtilis enzyme chorismate mutase has been chosen as an illustrative example. |
| doi_str_mv | 10.1021/ja0452830 |
| format | Article |
| fullrecord | <record><control><sourceid>proquest_cross</sourceid><recordid>TN_cdi_proquest_miscellaneous_67819149</recordid><sourceformat>XML</sourceformat><sourcesystem>PC</sourcesystem><sourcerecordid>67819149</sourcerecordid><originalsourceid>FETCH-LOGICAL-a447t-23e3c016f653d7583b5138e7366fa6b86e4b74f81b1a0cb57a858ad8d0e7bbe43</originalsourceid><addsrcrecordid>eNpt0M9uEzEQBnALUdFQOPACyBeQOCzY6785oqihRdnSqOnZmt3Mtg7ObrC9En0DzjwiT8JWiZpLT6PR_PRp9BHyjrPPnJX8ywaYVKUV7AWZcFWyQvFSvyQTxlhZGKvFKXmd0mZcZWn5K3LKlbVyWooJua2GkP0uYHGTEaPv7uiy-vfnb1XRGYRmCJB939G-pfke6Twi0vMO490DvY596wNS39HZfR992kJGWg0ZEr4hJy2EhG8P84zczs9Xs4ti8ePb5ezrogApTS5KgaJhXLdaibVRVtSKC4tGaN2Crq1GWRvZWl5zYE2tDFhlYW3XDE1doxRn5OM-dxf7XwOm7LY-NRgCdNgPyWlj-ZTL6Qg_7WET-5Qitm4X_Rbig-PMPXbonjoc7ftD6FBvcX2Uh9JG8OEAIDUQ2ghd49PRaWOmSvPRFXvnU8bfT3eIP8fHhFFudX3jllcXi_n3q6VbHXOhSW7TD7Ebu3vmwf-Hb5PA</addsrcrecordid><sourcetype>Aggregation Database</sourcetype><iscdi>true</iscdi><recordtype>article</recordtype><pqid>67819149</pqid></control><display><type>article</type><title>Multiple-Steering QM−MM Calculation of the Free Energy Profile in Chorismate Mutase</title><source>MEDLINE</source><source>ACS Publications</source><creator>Crespo, Alejandro ; Martí, Marcelo A ; Estrin, Darío A ; Roitberg, Adrian E</creator><creatorcontrib>Crespo, Alejandro ; Martí, Marcelo A ; Estrin, Darío A ; Roitberg, Adrian E</creatorcontrib><description>A novel technique for computing free energy profiles in enzymatic reactions using the multiple steering molecular dynamics approach in the context of an efficient QM−MM density functional scheme is presented. The conversion reaction of chorismate to prephenate catalyzed by the Bacillus subtilis enzyme chorismate mutase has been chosen as an illustrative example.</description><identifier>ISSN: 0002-7863</identifier><identifier>EISSN: 1520-5126</identifier><identifier>DOI: 10.1021/ja0452830</identifier><identifier>PMID: 15884923</identifier><identifier>CODEN: JACSAT</identifier><language>eng</language><publisher>Washington, DC: American Chemical Society</publisher><subject>Biological and medical sciences ; Chorismate Mutase - chemistry ; Chorismate Mutase - metabolism ; Chorismic Acid - chemistry ; Chorismic Acid - metabolism ; Cyclohexanecarboxylic Acids - chemistry ; Cyclohexanecarboxylic Acids - metabolism ; Cyclohexenes ; Fundamental and applied biological sciences. Psychology ; Mechanisms. Catalysis. Electron transfer. Models ; Molecular biophysics ; Physical chemistry in biology ; Quantum Theory ; Thermodynamics</subject><ispartof>Journal of the American Chemical Society, 2005-05, Vol.127 (19), p.6940-6941</ispartof><rights>Copyright © 2005 American Chemical Society</rights><rights>2005 INIST-CNRS</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-a447t-23e3c016f653d7583b5138e7366fa6b86e4b74f81b1a0cb57a858ad8d0e7bbe43</citedby><cites>FETCH-LOGICAL-a447t-23e3c016f653d7583b5138e7366fa6b86e4b74f81b1a0cb57a858ad8d0e7bbe43</cites></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><linktopdf>$$Uhttps://pubs.acs.org/doi/pdf/10.1021/ja0452830$$EPDF$$P50$$Gacs$$H</linktopdf><linktohtml>$$Uhttps://pubs.acs.org/doi/10.1021/ja0452830$$EHTML$$P50$$Gacs$$H</linktohtml><link.rule.ids>314,780,784,2763,27075,27923,27924,56737,56787</link.rule.ids><backlink>$$Uhttp://pascal-francis.inist.fr/vibad/index.php?action=getRecordDetail&idt=16779561$$DView record in Pascal Francis$$Hfree_for_read</backlink><backlink>$$Uhttps://www.ncbi.nlm.nih.gov/pubmed/15884923$$D View this record in MEDLINE/PubMed$$Hfree_for_read</backlink></links><search><creatorcontrib>Crespo, Alejandro</creatorcontrib><creatorcontrib>Martí, Marcelo A</creatorcontrib><creatorcontrib>Estrin, Darío A</creatorcontrib><creatorcontrib>Roitberg, Adrian E</creatorcontrib><title>Multiple-Steering QM−MM Calculation of the Free Energy Profile in Chorismate Mutase</title><title>Journal of the American Chemical Society</title><addtitle>J. Am. Chem. Soc</addtitle><description>A novel technique for computing free energy profiles in enzymatic reactions using the multiple steering molecular dynamics approach in the context of an efficient QM−MM density functional scheme is presented. The conversion reaction of chorismate to prephenate catalyzed by the Bacillus subtilis enzyme chorismate mutase has been chosen as an illustrative example.</description><subject>Biological and medical sciences</subject><subject>Chorismate Mutase - chemistry</subject><subject>Chorismate Mutase - metabolism</subject><subject>Chorismic Acid - chemistry</subject><subject>Chorismic Acid - metabolism</subject><subject>Cyclohexanecarboxylic Acids - chemistry</subject><subject>Cyclohexanecarboxylic Acids - metabolism</subject><subject>Cyclohexenes</subject><subject>Fundamental and applied biological sciences. Psychology</subject><subject>Mechanisms. Catalysis. Electron transfer. Models</subject><subject>Molecular biophysics</subject><subject>Physical chemistry in biology</subject><subject>Quantum Theory</subject><subject>Thermodynamics</subject><issn>0002-7863</issn><issn>1520-5126</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2005</creationdate><recordtype>article</recordtype><sourceid>EIF</sourceid><recordid>eNpt0M9uEzEQBnALUdFQOPACyBeQOCzY6785oqihRdnSqOnZmt3Mtg7ObrC9En0DzjwiT8JWiZpLT6PR_PRp9BHyjrPPnJX8ywaYVKUV7AWZcFWyQvFSvyQTxlhZGKvFKXmd0mZcZWn5K3LKlbVyWooJua2GkP0uYHGTEaPv7uiy-vfnb1XRGYRmCJB939G-pfke6Twi0vMO490DvY596wNS39HZfR992kJGWg0ZEr4hJy2EhG8P84zczs9Xs4ti8ePb5ezrogApTS5KgaJhXLdaibVRVtSKC4tGaN2Crq1GWRvZWl5zYE2tDFhlYW3XDE1doxRn5OM-dxf7XwOm7LY-NRgCdNgPyWlj-ZTL6Qg_7WET-5Qitm4X_Rbig-PMPXbonjoc7ftD6FBvcX2Uh9JG8OEAIDUQ2ghd49PRaWOmSvPRFXvnU8bfT3eIP8fHhFFudX3jllcXi_n3q6VbHXOhSW7TD7Ebu3vmwf-Hb5PA</recordid><startdate>20050518</startdate><enddate>20050518</enddate><creator>Crespo, Alejandro</creator><creator>Martí, Marcelo A</creator><creator>Estrin, Darío A</creator><creator>Roitberg, Adrian E</creator><general>American Chemical Society</general><scope>BSCLL</scope><scope>IQODW</scope><scope>CGR</scope><scope>CUY</scope><scope>CVF</scope><scope>ECM</scope><scope>EIF</scope><scope>NPM</scope><scope>AAYXX</scope><scope>CITATION</scope><scope>7X8</scope></search><sort><creationdate>20050518</creationdate><title>Multiple-Steering QM−MM Calculation of the Free Energy Profile in Chorismate Mutase</title><author>Crespo, Alejandro ; Martí, Marcelo A ; Estrin, Darío A ; Roitberg, Adrian E</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-a447t-23e3c016f653d7583b5138e7366fa6b86e4b74f81b1a0cb57a858ad8d0e7bbe43</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2005</creationdate><topic>Biological and medical sciences</topic><topic>Chorismate Mutase - chemistry</topic><topic>Chorismate Mutase - metabolism</topic><topic>Chorismic Acid - chemistry</topic><topic>Chorismic Acid - metabolism</topic><topic>Cyclohexanecarboxylic Acids - chemistry</topic><topic>Cyclohexanecarboxylic Acids - metabolism</topic><topic>Cyclohexenes</topic><topic>Fundamental and applied biological sciences. Psychology</topic><topic>Mechanisms. Catalysis. Electron transfer. Models</topic><topic>Molecular biophysics</topic><topic>Physical chemistry in biology</topic><topic>Quantum Theory</topic><topic>Thermodynamics</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Crespo, Alejandro</creatorcontrib><creatorcontrib>Martí, Marcelo A</creatorcontrib><creatorcontrib>Estrin, Darío A</creatorcontrib><creatorcontrib>Roitberg, Adrian E</creatorcontrib><collection>Istex</collection><collection>Pascal-Francis</collection><collection>Medline</collection><collection>MEDLINE</collection><collection>MEDLINE (Ovid)</collection><collection>MEDLINE</collection><collection>MEDLINE</collection><collection>PubMed</collection><collection>CrossRef</collection><collection>MEDLINE - Academic</collection><jtitle>Journal of the American Chemical Society</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Crespo, Alejandro</au><au>Martí, Marcelo A</au><au>Estrin, Darío A</au><au>Roitberg, Adrian E</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Multiple-Steering QM−MM Calculation of the Free Energy Profile in Chorismate Mutase</atitle><jtitle>Journal of the American Chemical Society</jtitle><addtitle>J. Am. Chem. Soc</addtitle><date>2005-05-18</date><risdate>2005</risdate><volume>127</volume><issue>19</issue><spage>6940</spage><epage>6941</epage><pages>6940-6941</pages><issn>0002-7863</issn><eissn>1520-5126</eissn><coden>JACSAT</coden><abstract>A novel technique for computing free energy profiles in enzymatic reactions using the multiple steering molecular dynamics approach in the context of an efficient QM−MM density functional scheme is presented. The conversion reaction of chorismate to prephenate catalyzed by the Bacillus subtilis enzyme chorismate mutase has been chosen as an illustrative example.</abstract><cop>Washington, DC</cop><pub>American Chemical Society</pub><pmid>15884923</pmid><doi>10.1021/ja0452830</doi><tpages>2</tpages></addata></record> |
| fulltext | fulltext |
| identifier | ISSN: 0002-7863 |
| ispartof | Journal of the American Chemical Society, 2005-05, Vol.127 (19), p.6940-6941 |
| issn | 0002-7863 1520-5126 |
| language | eng |
| recordid | cdi_proquest_miscellaneous_67819149 |
| source | MEDLINE; ACS Publications |
| subjects | Biological and medical sciences Chorismate Mutase - chemistry Chorismate Mutase - metabolism Chorismic Acid - chemistry Chorismic Acid - metabolism Cyclohexanecarboxylic Acids - chemistry Cyclohexanecarboxylic Acids - metabolism Cyclohexenes Fundamental and applied biological sciences. Psychology Mechanisms. Catalysis. Electron transfer. Models Molecular biophysics Physical chemistry in biology Quantum Theory Thermodynamics |
| title | Multiple-Steering QM−MM Calculation of the Free Energy Profile in Chorismate Mutase |
| url | https://sfx.bib-bvb.de/sfx_tum?ctx_ver=Z39.88-2004&ctx_enc=info:ofi/enc:UTF-8&ctx_tim=2025-01-12T07%3A28%3A13IST&url_ver=Z39.88-2004&url_ctx_fmt=infofi/fmt:kev:mtx:ctx&rfr_id=info:sid/primo.exlibrisgroup.com:primo3-Article-proquest_cross&rft_val_fmt=info:ofi/fmt:kev:mtx:journal&rft.genre=article&rft.atitle=Multiple-Steering%20QM%E2%88%92MM%20Calculation%20of%20the%20Free%20Energy%20Profile%20in%20Chorismate%20Mutase&rft.jtitle=Journal%20of%20the%20American%20Chemical%20Society&rft.au=Crespo,%20Alejandro&rft.date=2005-05-18&rft.volume=127&rft.issue=19&rft.spage=6940&rft.epage=6941&rft.pages=6940-6941&rft.issn=0002-7863&rft.eissn=1520-5126&rft.coden=JACSAT&rft_id=info:doi/10.1021/ja0452830&rft_dat=%3Cproquest_cross%3E67819149%3C/proquest_cross%3E%3Curl%3E%3C/url%3E&disable_directlink=true&sfx.directlink=off&sfx.report_link=0&rft_id=info:oai/&rft_pqid=67819149&rft_id=info:pmid/15884923&rfr_iscdi=true |