{"title":"Further evidence for existence of the Mills-Nixon Effect - ab initio study of the electrophilic reactivity in heteroanalogs of benzocyclopropene","authors":"Z. B. Maksić, D. Kovaček, B. Kovačević","doi":"10.1002/ejtc.11","DOIUrl":"https://doi.org/10.1002/ejtc.11","url":null,"abstract":"","PeriodicalId":100404,"journal":{"name":"Electronic Journal of Theoretical Chemistry","volume":"1 1","pages":"65-78"},"PeriodicalIF":0.0,"publicationDate":"1996-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1002/ejtc.11","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"72001814","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":"Prediction of favorable isomeric structures for the C100 to C120 giant fullerenes. An application of the phason line criteria","authors":"M. Yoshida, H. Gotō, Y. Hirose, X. Zhao, E. Ōsawa","doi":"10.1002/ejtc.26","DOIUrl":"https://doi.org/10.1002/ejtc.26","url":null,"abstract":"","PeriodicalId":100404,"journal":{"name":"Electronic Journal of Theoretical Chemistry","volume":"1 1","pages":"163-171"},"PeriodicalIF":0.0,"publicationDate":"1996-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1002/ejtc.26","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"72009597","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":"ISIS/Draw version 1.2W for Windows","authors":"A. Hinchliffe","doi":"10.1002/ejtc.12","DOIUrl":"https://doi.org/10.1002/ejtc.12","url":null,"abstract":"","PeriodicalId":100404,"journal":{"name":"Electronic Journal of Theoretical Chemistry","volume":"1 1","pages":"79-80"},"PeriodicalIF":0.0,"publicationDate":"1996-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1002/ejtc.12","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"72008174","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}
M. Botta, M. C. De Rosa, R. Di Fabio, C. Mozzetti, A. Santini, F. Corelli
{"title":"Experimental and theoretical investigations on the cephalosporin Δ3Δ2 isomerization","authors":"M. Botta, M. C. De Rosa, R. Di 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":"1 1","pages":"52-59"},"PeriodicalIF":0.0,"publicationDate":"1996-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1002/ejtc.10","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"72008176","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":"Converged Hartree-Fock and electron correlation calculations using systematically constructed basis sets of primitive Gaussian type functions of s-symmetry","authors":"A. S. Shalabi","doi":"10.1002/ejtc.17","DOIUrl":"https://doi.org/10.1002/ejtc.17","url":null,"abstract":"","PeriodicalId":100404,"journal":{"name":"Electronic Journal of Theoretical Chemistry","volume":"1 1","pages":"93-102"},"PeriodicalIF":0.0,"publicationDate":"1996-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1002/ejtc.17","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"72008890","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":"Features of IR bands of the CD3F…HCl complex in liquid and solid noble gas solutions","authors":"K. S. Rutkowski, S. M. Melikova, A. Koll","doi":"10.1002/ejtc.16","DOIUrl":"https://doi.org/10.1002/ejtc.16","url":null,"abstract":"","PeriodicalId":100404,"journal":{"name":"Electronic Journal of Theoretical Chemistry","volume":"1 1","pages":"103-115"},"PeriodicalIF":0.0,"publicationDate":"1996-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1002/ejtc.16","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"72009540","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":"1 1","pages":"122-134"},"PeriodicalIF":0.0,"publicationDate":"1996-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1002/ejtc.21","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"72009621","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":"1 1","pages":"172-182"},"PeriodicalIF":0.0,"publicationDate":"1996-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1002/ejtc.30","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"71916828","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}
X. Jiang, M. Cao, S. Q. Newton, L. Schäfer, E. F. Paulus
{"title":"Predictions of peptide and protein backbone structural parameters from first principles. IV: Systematic comparisons of calculated N—C(α)—C′ angles with peptide crystal structures","authors":"X. Jiang, M. Cao, S. Q. Newton, L. Schäfer, E. F. Paulus","doi":"10.1002/ejtc.4","DOIUrl":"https://doi.org/10.1002/ejtc.4","url":null,"abstract":"","PeriodicalId":100404,"journal":{"name":"Electronic Journal of Theoretical Chemistry","volume":"1 1","pages":"11-17"},"PeriodicalIF":0.0,"publicationDate":"1996-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1002/ejtc.4","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"71973766","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}
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