{"title":"On the performance of local coupled cluster theory at the complete basis set limit","authors":"F. R. Bennett","doi":"10.1002/ejtc.45","DOIUrl":"https://doi.org/10.1002/ejtc.45","url":null,"abstract":"","PeriodicalId":100404,"journal":{"name":"Electronic Journal of Theoretical Chemistry","volume":"2 1","pages":"291-295"},"PeriodicalIF":0.0,"publicationDate":"2001-03-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1002/ejtc.45","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"91561327","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":"Symmetry-polarized unresticted Hartree-Fock approach to transition metals in solids","authors":"E. G Noda, V. S Goroshkov","doi":"10.1002/ejtc.48","DOIUrl":"https://doi.org/10.1002/ejtc.48","url":null,"abstract":"","PeriodicalId":100404,"journal":{"name":"Electronic Journal of Theoretical Chemistry","volume":"2 1","pages":"337-364"},"PeriodicalIF":0.0,"publicationDate":"2001-03-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1002/ejtc.48","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"90133975","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}
L. Dos̆en‐Mićović, G. Roglic, I. Mićović, M. Ivanovic
The computational method, based on molecular mechanics, with Monte Carlo type searching in dihedral angle space, was applied to the study of seven physiologically highly active fentanyl analogs, with different substituents in a phenethyl side chain. The low energy regions of the conformational space of these molecules have been compared in an effort to establish the receptor-recognized conformation of a phenethyl side chain, and to explain the mechanisms by which a hydroxyl substituent increases potency of the fentanyl analogs. It has been found that the extended conformation of a phenethyl side chain is the only one available to all the active analogs of fentanyl. Activities of the compounds with alkyl substituents in the phenethyl side chain correlate with their hydrophobicities. A hydroxyl substituent affects potency by reducing the flexibility of the phenethyl side chain, by reducing the energy difference between the global minimum and the receptor-recognized conformation and by specific interactions with the receptor.
{"title":"Conformational study of fentanyl and its analogs.1. Conformational space of the N‐phenethyl substituent","authors":"L. Dos̆en‐Mićović, G. Roglic, I. Mićović, M. Ivanovic","doi":"10.1002/EJTC.29","DOIUrl":"https://doi.org/10.1002/EJTC.29","url":null,"abstract":"The computational method, based on molecular mechanics, with Monte Carlo type searching in dihedral angle space, was applied to the study of seven physiologically highly active fentanyl analogs, with different substituents in a phenethyl side chain. The low energy regions of the conformational space of these molecules have been compared in an effort to establish the receptor-recognized conformation of a phenethyl side chain, and to explain the mechanisms by which a hydroxyl substituent increases potency of the fentanyl analogs. It has been found that the extended conformation of a phenethyl side chain is the only one available to all the active analogs of fentanyl. Activities of the compounds with alkyl substituents in the phenethyl side chain correlate with their hydrophobicities. A hydroxyl substituent affects potency by reducing the flexibility of the phenethyl side chain, by reducing the energy difference between the global minimum and the receptor-recognized conformation and by specific interactions with the receptor.","PeriodicalId":100404,"journal":{"name":"Electronic Journal of Theoretical Chemistry","volume":"31 1","pages":"199-210"},"PeriodicalIF":0.0,"publicationDate":"2001-03-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"88386939","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 14. Structure of four polymorphic forms of sulfapyridine","authors":"K. Franckaerts, A. Peeters, A. T. H. Lenstra, C. Van Alsenoy","doi":"10.1002/ejtc.41","DOIUrl":"10.1002/ejtc.41","url":null,"abstract":"","PeriodicalId":100404,"journal":{"name":"Electronic Journal of Theoretical Chemistry","volume":"2 1","pages":"96-108"},"PeriodicalIF":0.0,"publicationDate":"2001-03-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1002/ejtc.41","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"81811246","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}
Y. Yoshioka, D. Yamaki, S. Kubo, M. Nishino, K. Yamaguchi, K. Mizuno, I. Saito
{"title":"Theoretical study on electronic structures of oxygenated dipoles and mechanisms of ozonolysis reactions","authors":"Y. Yoshioka, D. Yamaki, S. Kubo, M. Nishino, K. Yamaguchi, K. Mizuno, I. Saito","doi":"10.1002/ejtc.52","DOIUrl":"https://doi.org/10.1002/ejtc.52","url":null,"abstract":"","PeriodicalId":100404,"journal":{"name":"Electronic Journal of Theoretical Chemistry","volume":"2 1","pages":"236-252"},"PeriodicalIF":0.0,"publicationDate":"2001-03-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1002/ejtc.52","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"91839788","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":"Explicit formulae for integrals of s and p type GTFs","authors":"C. A Baxter, D. B Cook","doi":"10.1002/ejtc.36","DOIUrl":"10.1002/ejtc.36","url":null,"abstract":"","PeriodicalId":100404,"journal":{"name":"Electronic Journal of Theoretical Chemistry","volume":"2 1","pages":"66-70"},"PeriodicalIF":0.0,"publicationDate":"2001-03-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1002/ejtc.36","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"73234098","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":"Ab initio study on fullerene C44 and its hydrogenates","authors":"M. Lin, M. Chen, Q. Zhang, Y.-N. Chiu, S.-T. Lai","doi":"10.1002/ejtc.38","DOIUrl":"10.1002/ejtc.38","url":null,"abstract":"","PeriodicalId":100404,"journal":{"name":"Electronic Journal of Theoretical Chemistry","volume":"2 1","pages":"109-117"},"PeriodicalIF":0.0,"publicationDate":"2001-03-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1002/ejtc.38","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"73706947","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":"CD-ROM Version 1.0, Tables of Integrals, Series and Products, Fifth Edition by I.S. Gradshteyn and I.M. Ryzhik edited by Alan Jeffery. Academic Press (1996) price $79.95","authors":"A. Hinchliffe","doi":"10.1002/ejtc.57","DOIUrl":"https://doi.org/10.1002/ejtc.57","url":null,"abstract":"","PeriodicalId":100404,"journal":{"name":"Electronic Journal of Theoretical Chemistry","volume":"2 1","pages":"253-254"},"PeriodicalIF":0.0,"publicationDate":"2001-03-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1002/ejtc.57","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"91561011","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":"Metal-ligand interactions of the Cu-NO complex at the ground and low-lying excited states: an ab initio MO study","authors":"H. Tachikawa, T. Iyama, T. Hamabayashi","doi":"10.1002/ejtc.55","DOIUrl":"https://doi.org/10.1002/ejtc.55","url":null,"abstract":"","PeriodicalId":100404,"journal":{"name":"Electronic Journal of Theoretical Chemistry","volume":"2 1","pages":"263-267"},"PeriodicalIF":0.0,"publicationDate":"2001-03-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1002/ejtc.55","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"91816026","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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