Ab Initio Excited-State Dynamics of the Photoactive Yellow Protein Chromophore
The photoisomerization mechanism of the neutral form of the photoactive yellow protein (PYP) chromophore is investigated using ab initio quantum chemistry and first-principles nonadiabatic molecular dynamics (ab initio multiple spawning or AIMS). We identify the nature of the two lowest-lying excite...
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| Veröffentlicht in: | Journal of the American Chemical Society 2003-10, Vol.125 (42), p.12710-12711 |
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| container_end_page | 12711 |
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| container_issue | 42 |
| container_start_page | 12710 |
| container_title | Journal of the American Chemical Society |
| container_volume | 125 |
| creator | Ko, Chaehyuk Levine, Benjamin Toniolo, A Manohar, Leslie Olsen, Seth Werner, Hans-Joachim Martínez, Todd J |
| description | The photoisomerization mechanism of the neutral form of the photoactive yellow protein (PYP) chromophore is investigated using ab initio quantum chemistry and first-principles nonadiabatic molecular dynamics (ab initio multiple spawning or AIMS). We identify the nature of the two lowest-lying excited states, characterize the short-time behavior of molecules excited directly to S2, and explain the origin of the experimentally observed wavelength-dependent photoisomerization quantum yield. |
| doi_str_mv | 10.1021/ja0365025 |
| format | Article |
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We identify the nature of the two lowest-lying excited states, characterize the short-time behavior of molecules excited directly to S2, and explain the origin of the experimentally observed wavelength-dependent photoisomerization quantum yield.</description><identifier>ISSN: 0002-7863</identifier><identifier>EISSN: 1520-5126</identifier><identifier>DOI: 10.1021/ja0365025</identifier><identifier>PMID: 14558810</identifier><identifier>CODEN: JACSAT</identifier><language>eng</language><publisher>Washington, DC: American Chemical Society</publisher><subject>Bacterial Proteins - chemistry ; Biological and medical sciences ; Coumaric Acids - chemistry ; Fundamental and applied biological sciences. Psychology ; Isomerism ; Molecular biophysics ; Photochemistry ; Photochemistry. Photosynthesis. Bioluminescence ; Photoreceptors, Microbial - chemistry ; Propionates ; Quantum Theory ; Radiation-biomolecule interaction ; Spectrometry, Fluorescence</subject><ispartof>Journal of the American Chemical Society, 2003-10, Vol.125 (42), p.12710-12711</ispartof><rights>Copyright © 2003 American Chemical Society</rights><rights>2004 INIST-CNRS</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-a445t-e3d2945f45adf408a24780e05401fadafbd7bd3239808d534a5d70ee3befb1fa3</citedby><cites>FETCH-LOGICAL-a445t-e3d2945f45adf408a24780e05401fadafbd7bd3239808d534a5d70ee3befb1fa3</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/ja0365025$$EPDF$$P50$$Gacs$$H</linktopdf><linktohtml>$$Uhttps://pubs.acs.org/doi/10.1021/ja0365025$$EHTML$$P50$$Gacs$$H</linktohtml><link.rule.ids>315,782,786,2767,27083,27931,27932,56745,56795</link.rule.ids><backlink>$$Uhttp://pascal-francis.inist.fr/vibad/index.php?action=getRecordDetail&idt=15214796$$DView record in Pascal Francis$$Hfree_for_read</backlink><backlink>$$Uhttps://www.ncbi.nlm.nih.gov/pubmed/14558810$$D View this record in MEDLINE/PubMed$$Hfree_for_read</backlink></links><search><creatorcontrib>Ko, Chaehyuk</creatorcontrib><creatorcontrib>Levine, Benjamin</creatorcontrib><creatorcontrib>Toniolo, A</creatorcontrib><creatorcontrib>Manohar, Leslie</creatorcontrib><creatorcontrib>Olsen, Seth</creatorcontrib><creatorcontrib>Werner, Hans-Joachim</creatorcontrib><creatorcontrib>Martínez, Todd J</creatorcontrib><title>Ab Initio Excited-State Dynamics of the Photoactive Yellow Protein Chromophore</title><title>Journal of the American Chemical Society</title><addtitle>J. Am. Chem. Soc</addtitle><description>The photoisomerization mechanism of the neutral form of the photoactive yellow protein (PYP) chromophore is investigated using ab initio quantum chemistry and first-principles nonadiabatic molecular dynamics (ab initio multiple spawning or AIMS). We identify the nature of the two lowest-lying excited states, characterize the short-time behavior of molecules excited directly to S2, and explain the origin of the experimentally observed wavelength-dependent photoisomerization quantum yield.</description><subject>Bacterial Proteins - chemistry</subject><subject>Biological and medical sciences</subject><subject>Coumaric Acids - chemistry</subject><subject>Fundamental and applied biological sciences. Psychology</subject><subject>Isomerism</subject><subject>Molecular biophysics</subject><subject>Photochemistry</subject><subject>Photochemistry. Photosynthesis. Bioluminescence</subject><subject>Photoreceptors, Microbial - chemistry</subject><subject>Propionates</subject><subject>Quantum Theory</subject><subject>Radiation-biomolecule interaction</subject><subject>Spectrometry, Fluorescence</subject><issn>0002-7863</issn><issn>1520-5126</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2003</creationdate><recordtype>article</recordtype><sourceid>EIF</sourceid><recordid>eNpt0E1vEzEQBmALUdFQOPAHkC8gcVjw59o5VqGUSlVZqUFqT9bselZxyK6D7UD771mUqLn0NBrNo1ejl5B3nH3mTPAva2Cy1kzoF2TGtWCV5qJ-SWaMMVEZW8tT8jrn9bQqYfkrcsqV1tZyNiM35y29GkMJkV48dKGgr24LFKRfH0cYQpdp7GlZIW1WsUToSviD9B43m_iXNikWDCNdrFIc4nYVE74hJz1sMr49zDPy89vFcvG9uv5xebU4v65AKV0qlF7Mle6VBt8rZkEoYxkyrRjvwUPfetN6KeTcMuu1VKC9YYiyxb6dhDwjH_e52xR_7zAXN4TcTW_BiHGXneHCMGvNBD_tYZdizgl7t01hgPToOHP_y3NP5U32_SF01w7oj_LQ1gQ-HADkDjZ9grEL-ei04MrM68lVexdywYenO6RfrjbSaLdsbt3yrr5s5rpxN8dc6LJbx10ap-6eefAfslaRJw</recordid><startdate>20031022</startdate><enddate>20031022</enddate><creator>Ko, Chaehyuk</creator><creator>Levine, Benjamin</creator><creator>Toniolo, A</creator><creator>Manohar, Leslie</creator><creator>Olsen, Seth</creator><creator>Werner, Hans-Joachim</creator><creator>Martínez, Todd J</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>20031022</creationdate><title>Ab Initio Excited-State Dynamics of the Photoactive Yellow Protein Chromophore</title><author>Ko, Chaehyuk ; Levine, Benjamin ; Toniolo, A ; Manohar, Leslie ; Olsen, Seth ; Werner, Hans-Joachim ; Martínez, Todd J</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-a445t-e3d2945f45adf408a24780e05401fadafbd7bd3239808d534a5d70ee3befb1fa3</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2003</creationdate><topic>Bacterial Proteins - chemistry</topic><topic>Biological and medical sciences</topic><topic>Coumaric Acids - chemistry</topic><topic>Fundamental and applied biological sciences. Psychology</topic><topic>Isomerism</topic><topic>Molecular biophysics</topic><topic>Photochemistry</topic><topic>Photochemistry. Photosynthesis. Bioluminescence</topic><topic>Photoreceptors, Microbial - chemistry</topic><topic>Propionates</topic><topic>Quantum Theory</topic><topic>Radiation-biomolecule interaction</topic><topic>Spectrometry, Fluorescence</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Ko, Chaehyuk</creatorcontrib><creatorcontrib>Levine, Benjamin</creatorcontrib><creatorcontrib>Toniolo, A</creatorcontrib><creatorcontrib>Manohar, Leslie</creatorcontrib><creatorcontrib>Olsen, Seth</creatorcontrib><creatorcontrib>Werner, Hans-Joachim</creatorcontrib><creatorcontrib>Martínez, Todd J</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>Ko, Chaehyuk</au><au>Levine, Benjamin</au><au>Toniolo, A</au><au>Manohar, Leslie</au><au>Olsen, Seth</au><au>Werner, Hans-Joachim</au><au>Martínez, Todd J</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Ab Initio Excited-State Dynamics of the Photoactive Yellow Protein Chromophore</atitle><jtitle>Journal of the American Chemical Society</jtitle><addtitle>J. Am. Chem. Soc</addtitle><date>2003-10-22</date><risdate>2003</risdate><volume>125</volume><issue>42</issue><spage>12710</spage><epage>12711</epage><pages>12710-12711</pages><issn>0002-7863</issn><eissn>1520-5126</eissn><coden>JACSAT</coden><abstract>The photoisomerization mechanism of the neutral form of the photoactive yellow protein (PYP) chromophore is investigated using ab initio quantum chemistry and first-principles nonadiabatic molecular dynamics (ab initio multiple spawning or AIMS). We identify the nature of the two lowest-lying excited states, characterize the short-time behavior of molecules excited directly to S2, and explain the origin of the experimentally observed wavelength-dependent photoisomerization quantum yield.</abstract><cop>Washington, DC</cop><pub>American Chemical Society</pub><pmid>14558810</pmid><doi>10.1021/ja0365025</doi><tpages>2</tpages></addata></record> |
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| ispartof | Journal of the American Chemical Society, 2003-10, Vol.125 (42), p.12710-12711 |
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| language | eng |
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| source | MEDLINE; ACS Publications |
| subjects | Bacterial Proteins - chemistry Biological and medical sciences Coumaric Acids - chemistry Fundamental and applied biological sciences. Psychology Isomerism Molecular biophysics Photochemistry Photochemistry. Photosynthesis. Bioluminescence Photoreceptors, Microbial - chemistry Propionates Quantum Theory Radiation-biomolecule interaction Spectrometry, Fluorescence |
| title | Ab Initio Excited-State Dynamics of the Photoactive Yellow Protein Chromophore |
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