Solution structure of folic acid: Molecular mechanics and NMR investigation
The structure of folic acid in solution was investigated by nuclear magnetic resonance (NMR) and theoretical calculations. Dynamical information and geometrical constraints were obtained by carbon-13 relaxation study, homo-nuclear NOESY spectra and hetero-nuclear 1H– 13C NOE experiments. This set of...
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| Veröffentlicht in: | Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy Molecular and biomolecular spectroscopy, 2004-06, Vol.60 (7), p.1411-1419 |
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| container_issue | 7 |
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| container_title | Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy |
| container_volume | 60 |
| creator | Bonechi, C. Donati, A. Lampariello, R. Martini, S. Picchi, M.P. Ricci, M. Rossi, C. |
| description | The structure of folic acid in solution was investigated by nuclear magnetic resonance (NMR) and theoretical calculations. Dynamical information and geometrical constraints were obtained by carbon-13 relaxation study, homo-nuclear NOESY spectra and hetero-nuclear
1H–
13C NOE experiments. This set of experimental data was used for the molecular mechanics and molecular dynamic calculations. The accuracy of the final structure was established by the
R
NMR factor, which was calculated comparing the experimental NOESY cross-peaks intensities and the corresponding values simulated by using the complete relaxation matrix analysis (CORMA) approach. |
| doi_str_mv | 10.1016/j.saa.2003.08.007 |
| format | Article |
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1H–
13C NOE experiments. This set of experimental data was used for the molecular mechanics and molecular dynamic calculations. The accuracy of the final structure was established by the
R
NMR factor, which was calculated comparing the experimental NOESY cross-peaks intensities and the corresponding values simulated by using the complete relaxation matrix analysis (CORMA) approach.</description><identifier>ISSN: 1386-1425</identifier><identifier>DOI: 10.1016/j.saa.2003.08.007</identifier><identifier>PMID: 15147681</identifier><language>eng</language><publisher>England: Elsevier B.V</publisher><subject>Carbon Isotopes ; Conformational analysis ; CORMA ; Folic acid ; Folic Acid - chemistry ; Models, Molecular ; Molecular dynamic calculations ; Molecular Structure ; Nuclear Magnetic Resonance, Biomolecular ; Solutions ; Thermodynamics</subject><ispartof>Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy, 2004-06, Vol.60 (7), p.1411-1419</ispartof><rights>2003 Elsevier B.V.</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><linktohtml>$$Uhttps://dx.doi.org/10.1016/j.saa.2003.08.007$$EHTML$$P50$$Gelsevier$$H</linktohtml><link.rule.ids>314,780,784,3550,27924,27925,45995</link.rule.ids><backlink>$$Uhttps://www.ncbi.nlm.nih.gov/pubmed/15147681$$D View this record in MEDLINE/PubMed$$Hfree_for_read</backlink></links><search><creatorcontrib>Bonechi, C.</creatorcontrib><creatorcontrib>Donati, A.</creatorcontrib><creatorcontrib>Lampariello, R.</creatorcontrib><creatorcontrib>Martini, S.</creatorcontrib><creatorcontrib>Picchi, M.P.</creatorcontrib><creatorcontrib>Ricci, M.</creatorcontrib><creatorcontrib>Rossi, C.</creatorcontrib><title>Solution structure of folic acid: Molecular mechanics and NMR investigation</title><title>Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy</title><addtitle>Spectrochim Acta A Mol Biomol Spectrosc</addtitle><description>The structure of folic acid in solution was investigated by nuclear magnetic resonance (NMR) and theoretical calculations. Dynamical information and geometrical constraints were obtained by carbon-13 relaxation study, homo-nuclear NOESY spectra and hetero-nuclear
1H–
13C NOE experiments. This set of experimental data was used for the molecular mechanics and molecular dynamic calculations. The accuracy of the final structure was established by the
R
NMR factor, which was calculated comparing the experimental NOESY cross-peaks intensities and the corresponding values simulated by using the complete relaxation matrix analysis (CORMA) approach.</description><subject>Carbon Isotopes</subject><subject>Conformational analysis</subject><subject>CORMA</subject><subject>Folic acid</subject><subject>Folic Acid - chemistry</subject><subject>Models, Molecular</subject><subject>Molecular dynamic calculations</subject><subject>Molecular Structure</subject><subject>Nuclear Magnetic Resonance, Biomolecular</subject><subject>Solutions</subject><subject>Thermodynamics</subject><issn>1386-1425</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2004</creationdate><recordtype>article</recordtype><sourceid>EIF</sourceid><recordid>eNo1kMtOwzAQRb0A0VL4ADbIK3YJYzuxHVihipdoQeKxtlx7Aq7yKHFSib8nFWV1N0d35h5CzhikDJi8XKfR2pQDiBR0CqAOyJQJLROW8XxCjmNcAwDTHI7IhOUsU1KzKXl6a6uhD21DY98Nrh86pG1Jy7YKjloX_BVdthW6obIdrdF92Sa4SG3j6fPylYZmi7EPn3ZXcUIOS1tFPN3njHzc3b7PH5LFy_3j_GaRIM-LPskKgZ57gYopu7KZBC0dCq5yjVqJQkKhrWTIVeEQfMlFlktl84yDQs8yMSMXf72brv0exvumDtFhVdkG2yEaxQpeSFaM4PkeHFY1erPpQm27H_M_fwSu_wAc390G7Ex0ARuHPnToeuPbYBiYnWCzNqNgsxNsQJtRsPgFtIRuTA</recordid><startdate>20040601</startdate><enddate>20040601</enddate><creator>Bonechi, C.</creator><creator>Donati, A.</creator><creator>Lampariello, R.</creator><creator>Martini, S.</creator><creator>Picchi, M.P.</creator><creator>Ricci, M.</creator><creator>Rossi, C.</creator><general>Elsevier B.V</general><scope>CGR</scope><scope>CUY</scope><scope>CVF</scope><scope>ECM</scope><scope>EIF</scope><scope>NPM</scope><scope>7X8</scope></search><sort><creationdate>20040601</creationdate><title>Solution structure of folic acid: Molecular mechanics and NMR investigation</title><author>Bonechi, C. ; Donati, A. ; Lampariello, R. ; Martini, S. ; Picchi, M.P. ; Ricci, M. ; Rossi, C.</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-e259t-493ed2d3e717aba46086ce32758e87396098a61e279ce0df234567a54207ed143</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2004</creationdate><topic>Carbon Isotopes</topic><topic>Conformational analysis</topic><topic>CORMA</topic><topic>Folic acid</topic><topic>Folic Acid - chemistry</topic><topic>Models, Molecular</topic><topic>Molecular dynamic calculations</topic><topic>Molecular Structure</topic><topic>Nuclear Magnetic Resonance, Biomolecular</topic><topic>Solutions</topic><topic>Thermodynamics</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Bonechi, C.</creatorcontrib><creatorcontrib>Donati, A.</creatorcontrib><creatorcontrib>Lampariello, R.</creatorcontrib><creatorcontrib>Martini, S.</creatorcontrib><creatorcontrib>Picchi, M.P.</creatorcontrib><creatorcontrib>Ricci, M.</creatorcontrib><creatorcontrib>Rossi, C.</creatorcontrib><collection>Medline</collection><collection>MEDLINE</collection><collection>MEDLINE (Ovid)</collection><collection>MEDLINE</collection><collection>MEDLINE</collection><collection>PubMed</collection><collection>MEDLINE - Academic</collection><jtitle>Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Bonechi, C.</au><au>Donati, A.</au><au>Lampariello, R.</au><au>Martini, S.</au><au>Picchi, M.P.</au><au>Ricci, M.</au><au>Rossi, C.</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Solution structure of folic acid: Molecular mechanics and NMR investigation</atitle><jtitle>Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy</jtitle><addtitle>Spectrochim Acta A Mol Biomol Spectrosc</addtitle><date>2004-06-01</date><risdate>2004</risdate><volume>60</volume><issue>7</issue><spage>1411</spage><epage>1419</epage><pages>1411-1419</pages><issn>1386-1425</issn><abstract>The structure of folic acid in solution was investigated by nuclear magnetic resonance (NMR) and theoretical calculations. Dynamical information and geometrical constraints were obtained by carbon-13 relaxation study, homo-nuclear NOESY spectra and hetero-nuclear
1H–
13C NOE experiments. This set of experimental data was used for the molecular mechanics and molecular dynamic calculations. The accuracy of the final structure was established by the
R
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| identifier | ISSN: 1386-1425 |
| ispartof | Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy, 2004-06, Vol.60 (7), p.1411-1419 |
| issn | 1386-1425 |
| language | eng |
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| source | MEDLINE; Access via ScienceDirect (Elsevier) |
| subjects | Carbon Isotopes Conformational analysis CORMA Folic acid Folic Acid - chemistry Models, Molecular Molecular dynamic calculations Molecular Structure Nuclear Magnetic Resonance, Biomolecular Solutions Thermodynamics |
| title | Solution structure of folic acid: Molecular mechanics and NMR investigation |
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