{"title":"The prediction of the 11B NMR signal positions of trigonal boranes using statistical methods","authors":"J. R. Nanney, R. E. Jetton, C. A. L. Mahaffy","doi":"10.1002/ejtc.33","DOIUrl":"10.1002/ejtc.33","url":null,"abstract":"","PeriodicalId":100404,"journal":{"name":"Electronic Journal of Theoretical Chemistry","volume":"2 1","pages":"24-48"},"PeriodicalIF":0.0,"publicationDate":"2001-03-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1002/ejtc.33","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"77164285","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
J. Frau, M. Coll, J. Donoso, F. Muñoz, B. Vilanova, F. García-Blanco
{"title":"Alkaline and acidic hydrolysis of the β-lactam ring","authors":"J. Frau, M. Coll, J. Donoso, F. Muñoz, B. Vilanova, F. García-Blanco","doi":"10.1002/ejtc.34","DOIUrl":"10.1002/ejtc.34","url":null,"abstract":"","PeriodicalId":100404,"journal":{"name":"Electronic Journal of Theoretical Chemistry","volume":"2 1","pages":"56-65"},"PeriodicalIF":0.0,"publicationDate":"2001-03-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1002/ejtc.34","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"76986884","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"Ionic to covalent bonding: a density functional theory study of linear and bent X2Y3 monomers (X = B, Al, Ga, In; Y = O, S, Se)","authors":"E. D. Jemmis, K. T. Giju, J. Leszczynski","doi":"10.1002/ejtc.37","DOIUrl":"10.1002/ejtc.37","url":null,"abstract":"","PeriodicalId":100404,"journal":{"name":"Electronic Journal of Theoretical Chemistry","volume":"2 1","pages":"130-138"},"PeriodicalIF":0.0,"publicationDate":"2001-03-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1002/ejtc.37","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"87896248","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"Brønsted acid site models for zeolites: a comparative density functional, Hartree‐Fock and semi‐empirical molecular orbital study","authors":"K. J. Farnworth, P. J. O'malley","doi":"10.1002/EJTC.30","DOIUrl":"https://doi.org/10.1002/EJTC.30","url":null,"abstract":"","PeriodicalId":100404,"journal":{"name":"Electronic Journal of Theoretical Chemistry","volume":"79 1","pages":"172-182"},"PeriodicalIF":0.0,"publicationDate":"2001-03-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"85439192","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
M. Botta, M. D. Rosa, R. Fabio, C. Mozzetti, A. Santini, F. Corelli
{"title":"Experimental and theoretical investigations on the cephalosporin Δ3Δ2 isomerization","authors":"M. Botta, M. D. Rosa, R. Fabio, C. Mozzetti, A. Santini, F. Corelli","doi":"10.1002/EJTC.10","DOIUrl":"https://doi.org/10.1002/EJTC.10","url":null,"abstract":"","PeriodicalId":100404,"journal":{"name":"Electronic Journal of Theoretical Chemistry","volume":"48 1","pages":"52-59"},"PeriodicalIF":0.0,"publicationDate":"2001-03-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"87319731","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
SUMMARY The flavonoids are one of the largest groups of secondary metabo lites in plants and they are a very important part in the human nutrition. Dietary inhibitors of mutagenesis and carcinogenesis are of particular interest because they may be useful for human cancer prevention and several flavonoids have been demonstrated to have an antimutagenic effect on various mutagens or carcinogens. Using biological data for the inhibition of the mutagenic activity of IQ (2-amino-3-methylimidazo[4,5-f]quinoline) by different flavonoids, we have made a three-dimensional analysis (CoMFA) to develop a model for the structure‐ activity relationships of these compounds. Our results support the mode of action proposed earlier for the binding with the cytochrome P450 and bring a new additional possibility of interaction with the enzyme.
{"title":"CoMFA of flavonoids with antimutagenic activity against 2-amino-3-methylimidazo(4,5-f)quinoline (IQ)","authors":"C. Navajas, A. Poso, J. Gynther","doi":"10.1002/EJTC.8","DOIUrl":"https://doi.org/10.1002/EJTC.8","url":null,"abstract":"SUMMARY The flavonoids are one of the largest groups of secondary metabo lites in plants and they are a very important part in the human nutrition. Dietary inhibitors of mutagenesis and carcinogenesis are of particular interest because they may be useful for human cancer prevention and several flavonoids have been demonstrated to have an antimutagenic effect on various mutagens or carcinogens. Using biological data for the inhibition of the mutagenic activity of IQ (2-amino-3-methylimidazo[4,5-f]quinoline) by different flavonoids, we have made a three-dimensional analysis (CoMFA) to develop a model for the structure‐ activity relationships of these compounds. Our results support the mode of action proposed earlier for the binding with the cytochrome P450 and bring a new additional possibility of interaction with the enzyme.","PeriodicalId":100404,"journal":{"name":"Electronic Journal of Theoretical Chemistry","volume":"74 5 1","pages":"45-51"},"PeriodicalIF":0.0,"publicationDate":"2001-03-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"79634478","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
K. Franckaerts, A. Peeters, A. T. H. Lenstra, C. Van Alsenoy
{"title":"Solids modeled by ab initio crystal field methods. Part 16: An ab initio study of the geometry of 2-(2-methyl-3-chloroanilino) nicotinic acid: gas phase and solid state calculations","authors":"K. Franckaerts, A. Peeters, A. T. H. Lenstra, C. Van Alsenoy","doi":"10.1002/ejtc.50","DOIUrl":"10.1002/ejtc.50","url":null,"abstract":"","PeriodicalId":100404,"journal":{"name":"Electronic Journal of Theoretical Chemistry","volume":"2 1","pages":"168-179"},"PeriodicalIF":0.0,"publicationDate":"2001-03-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1002/ejtc.50","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"85193249","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"A comparative X-Ray diffraction study and MO AM1 semi-empirical calculations on the 1-carbethoxymethyl-4 triazolium-4′nitrobenzoyl-2″,3″,4″ trinitrophenyl methylide","authors":"Y. Karzazi, G. Surpateanu, G. Vergoten","doi":"10.1002/ejtc.60","DOIUrl":"https://doi.org/10.1002/ejtc.60","url":null,"abstract":"","PeriodicalId":100404,"journal":{"name":"Electronic Journal of Theoretical Chemistry","volume":"2 1","pages":"283-290"},"PeriodicalIF":0.0,"publicationDate":"2001-03-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1002/ejtc.60","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"91557554","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Normal mode analysis in dihedral angle space is performed for a nucleic acid. In the analysis, the conformational change of a flexible sugar ring, so-called pseudo-rotational motion, is treated by a pseudo-rotation variable. This treatment in dihedral angle space allows the rings to be either flexible or rigid. Comparison of normal mode analyses with and without the pseudo-rotational motions has revealed a significant influence of the flexibility of the sugar rings on the static and dynamic conformation of nucleic acids. Assumed rigidity of sugar rings leads to a significant deviation of the minimum energy conformation and disappearance of some collective motions which are necessary to account for a high fraction of atomic fluctuations. Normal mode analysis in Cartesian coordinate space is also performed for the same nucleic acid. It is found that modes with frequencies below 20 cm−1 have 80% of the contribution of the total mean-square atomic fluctuation and are represented dominantly by motions caused by dihedral angles and pseudo-rotations only. This indicates that low-frequency modes from both analyses in dihedral angle space and in Cartesian coordinate space span the same subspace. Consequently, normal mode analysis in dihedral angle space, including pseudo-rotation variables, can be applied to nucleic acids in order to determine and characterize their dynamics.
{"title":"Normal mode analysis of a nucleic acid with flexible furanose rings in dihedral angle space","authors":"M. Tomimoto, A. Kitao, N. Go","doi":"10.1002/EJTC.21","DOIUrl":"https://doi.org/10.1002/EJTC.21","url":null,"abstract":"Normal mode analysis in dihedral angle space is performed for a nucleic acid. In the analysis, the conformational change of a flexible sugar ring, so-called pseudo-rotational motion, is treated by a pseudo-rotation variable. This treatment in dihedral angle space allows the rings to be either flexible or rigid. Comparison of normal mode analyses with and without the pseudo-rotational motions has revealed a significant influence of the flexibility of the sugar rings on the static and dynamic conformation of nucleic acids. Assumed rigidity of sugar rings leads to a significant deviation of the minimum energy conformation and disappearance of some collective motions which are necessary to account for a high fraction of atomic fluctuations. Normal mode analysis in Cartesian coordinate space is also performed for the same nucleic acid. It is found that modes with frequencies below 20 cm−1 have 80% of the contribution of the total mean-square atomic fluctuation and are represented dominantly by motions caused by dihedral angles and pseudo-rotations only. This indicates that low-frequency modes from both analyses in dihedral angle space and in Cartesian coordinate space span the same subspace. Consequently, normal mode analysis in dihedral angle space, including pseudo-rotation variables, can be applied to nucleic acids in order to determine and characterize their dynamics.","PeriodicalId":100404,"journal":{"name":"Electronic Journal of Theoretical Chemistry","volume":"5 1","pages":"122-134"},"PeriodicalIF":0.0,"publicationDate":"2001-03-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"75604241","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"The phaseon line: a new criterion for the stability of fullerenes","authors":"M. Yoshida, M. Fujita, H. Goto, E. Ōsawa","doi":"10.1002/EJTC.25","DOIUrl":"https://doi.org/10.1002/EJTC.25","url":null,"abstract":"","PeriodicalId":100404,"journal":{"name":"Electronic Journal of Theoretical Chemistry","volume":"9 1","pages":"151-162"},"PeriodicalIF":0.0,"publicationDate":"2001-03-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"85324062","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
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