Ab Initio Study and Hydrogen Bonding Calculations of Nitrogen and Carbon Chemical Shifts in Serine-Water Complexes
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| Format: | Artículo científico |
| Language: | en |
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Sociedad Química de México
2005
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| author | Majid Monajjemi |
| author_facet | Majid Monajjemi |
| contents | Ab Initio Study and Hydrogen Bonding Calculations of Nitrogen and Carbon Chemical Shifts in Serine-Water Complexes Majid Monajjemi Fatemeh Mollaamin Tahereh Karimkeshteh Multidisciplinaria (Ciencias Naturales y Exactas) H
O Cα chemical shift ab initio serine hydrogen bonding The hydrogen bonding (HB) effects on the NMR shieldingof selected atoms in a few Ser-nH2O complexes have been investigatedwith quantum mechanical calculations of the 15N and 13C tensors.Interaction with water molecules causes important changes in geometryand electronic structure of serine. Chemical shift calculations,geometry optimization and energies have been performed with ab initiomethod at HF/6-31G* and HF/6-31G** levels with magnetic propertiesof the gauge-including atomic orbital method. There is evidencethat intermolecular effects are important in determining the 15Nchemical shifts of free amino acid residue, to assign principal axes ofthe tensors, and some systematic trends appear from the analysis ofthe calculated values.Formation of each interaction (in ten orientations) results in a changeof the bridging hydrogen´s chemical shifts of N H bond that indicatethe most stabilized compound. The CαH O bond plays animportant role in the interactions of amino acids residue upon thestructure and function of a protein. This paper represents comparisonbetween theoretical and experimental values of NMR resonances.Calculations at HF/6-31G** level produce results in better agreementwith the experimental data. 2005 artículo científico 1870-249X https://www.redalyc.org/articulo.oa?id=47549409 en http://www.redalyc.org/revista.oa?id=475 Journal of the Mexican Chemical Society application/pdf Sociedad Química de México Journal of the Mexican Chemical Society (México) Num.4 Vol.49 |
| format | Artículo científico |
| id | redalyc_47549409 |
| institution | Redalyc |
| language | en |
| publishDate | 2005 |
| publisher | Sociedad Química de México |
| spellingShingle | Ab Initio Study and Hydrogen Bonding Calculations of Nitrogen and Carbon Chemical Shifts in Serine-Water Complexes Majid Monajjemi Multidisciplinaria (Ciencias Naturales y Exactas) H O Cα chemical shift ab initio serine hydrogen bonding Ab Initio Study and Hydrogen Bonding Calculations of Nitrogen and Carbon Chemical Shifts in Serine-Water Complexes Majid Monajjemi Fatemeh Mollaamin Tahereh Karimkeshteh Multidisciplinaria (Ciencias Naturales y Exactas) H O Cα chemical shift ab initio serine hydrogen bonding The hydrogen bonding (HB) effects on the NMR shieldingof selected atoms in a few Ser-nH2O complexes have been investigatedwith quantum mechanical calculations of the 15N and 13C tensors.Interaction with water molecules causes important changes in geometryand electronic structure of serine. Chemical shift calculations,geometry optimization and energies have been performed with ab initiomethod at HF/6-31G* and HF/6-31G** levels with magnetic propertiesof the gauge-including atomic orbital method. There is evidencethat intermolecular effects are important in determining the 15Nchemical shifts of free amino acid residue, to assign principal axes ofthe tensors, and some systematic trends appear from the analysis ofthe calculated values.Formation of each interaction (in ten orientations) results in a changeof the bridging hydrogen´s chemical shifts of N H bond that indicatethe most stabilized compound. The CαH O bond plays animportant role in the interactions of amino acids residue upon thestructure and function of a protein. This paper represents comparisonbetween theoretical and experimental values of NMR resonances.Calculations at HF/6-31G** level produce results in better agreementwith the experimental data. 2005 artículo científico 1870-249X https://www.redalyc.org/articulo.oa?id=47549409 en http://www.redalyc.org/revista.oa?id=475 Journal of the Mexican Chemical Society application/pdf Sociedad Química de México Journal of the Mexican Chemical Society (México) Num.4 Vol.49 |
| title | Ab Initio Study and Hydrogen Bonding Calculations of Nitrogen and Carbon Chemical Shifts in Serine-Water Complexes |
| topic | Multidisciplinaria (Ciencias Naturales y Exactas) H O Cα chemical shift ab initio serine hydrogen bonding |
| url | https://www.redalyc.org/articulo.oa?id=47549409 |