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}
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}
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}
{"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}
{"title":"CS Chem3D Pro 3.5 and CS MOPAC Pro (Mac and Windows) UK","authors":"A. Hinchliffe","doi":"10.1002/ejtc.54","DOIUrl":"https://doi.org/10.1002/ejtc.54","url":null,"abstract":"","PeriodicalId":100404,"journal":{"name":"Electronic Journal of Theoretical Chemistry","volume":"2 1","pages":"215-217"},"PeriodicalIF":0.0,"publicationDate":"2001-03-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1002/ejtc.54","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"91561325","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":"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":"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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